245286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 13 13 14 15 15 15 11 12 6 7 17 11 25 26 12 27 28 11 12 16 8 10 9 18 13 15 14 19 14 20 21 22 23 24 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 3.732 5.4641 3.732 5.4641 6.3301 4.5981 3.732 2.866 2.866 4.5981 4.5981 5.4641 3.732 4.5981 2 4.5981 3.1951 2.3291 5.135 3.732 5.135 1.69 1.4631 2.31 5.4641 6.001 6.8671 6.3301 2.19 -0.81 0.19 2.19 0.69 0.69 -0.81 -1.31 -2.31 -1.31 1.69 0.19 -2.81 -2.31 -2.81 0.07 0.5 -1 -1 -3.43 -2.62 -2.2731 -3.12 -3.3469 2.81 1.88 0.38 1.31 8 8 8 8 8 8 7 7 8 9 10 13 8 10 9 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 241 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000000000000000000000000000000000000000300000000000000000010000001E00100000000C28C1980432C082C0000088022552500082000021020008888188648808602AC8D1B1942008609000C8C8071080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methylanilino)propanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methylanilino)propanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methylanilino)propanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-methylanilino)propanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3-methylphenyl)amino]propanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(m-toluidino)malonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H13N3O2/c1-6-3-2-4-7(5-6)13-8(9(11)14)10(12)15/h2-5,8,13H,1H3,(H2,11,14)(H2,12,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PLFCRKQQCPPPJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.100776666 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H13N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)NC(C(=O)N)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)NC(C(=O)N)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.100776666 15 0 0 0 0 0 0 0 1 -1