Compound Summary for: CID 53180926

Molecular Formula: C25H28N4O2   Molecular Weight: 416.51542   InChIKey: BKNDKVDDVJZZDY-UHFFFAOYSA-N
Compound Information
CID 53180926
Create Date: 2011-06-22
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 416.51542 [g/mol]
Molecular FormulaC25H28N4O2
XLogP3-AA3.3
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Exact Mass416.221226
MonoIsotopic Mass416.221226
Topological Polar Surface Area66.5
Heavy Atom Count31
Formal Charge0
Complexity554
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Donor Count2
Feature 3D Cation Count2
Feature 3D Ring Count4
Effective Rotor Count9.2
Conformer Sampling RMSD1
CID Conformer Count443
Descriptors
IUPAC NameN-[(2-ethoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-4-carboxamide
InChIInChI=1S/C25H28N4O2/c1-2-31-23-11-7-6-10-21(23)17-28-25(30)20-12-13-27-24(16-20)29-15-14-26-22(18-29)19-8-4-3-5-9-19/h3-13,16,22,26H,2,14-15,17-18H2,1H3,(H,28,30)
InChIKeyBKNDKVDDVJZZDY-UHFFFAOYSA-N
Canonical SMILESCCOC1=CC=CC=C1CNC(=O)C2=CC(=NC=C2)N3CCNC(C3)C4=CC=CC=C4
Isomeric SMILESCCOC1=CC=CC=C1CNC(=O)C2=CC(=NC=C2)N3CCNC(C3)C4=CC=CC=C4
Old Version Substance Information