Compound Summary for: CID 53180718

Molecular Formula: C24H26N4O2   Molecular Weight: 402.48884   InChIKey: BKBHEVSXVXSFOX-UHFFFAOYSA-N
Compound Information
CID 53180718
Create Date: 2011-06-22
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 402.48884 [g/mol]
Molecular FormulaC24H26N4O2
XLogP3-AA3.4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass402.205576
MonoIsotopic Mass402.205576
Topological Polar Surface Area66.5
Heavy Atom Count30
Formal Charge0
Complexity531
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 Count8.2
Conformer Sampling RMSD1
CID Conformer Count85
Descriptors
IUPAC NameN-(4-ethoxyphenyl)-2-(3-phenylpiperazin-1-yl)pyridine-4-carboxamide
InChIInChI=1S/C24H26N4O2/c1-2-30-21-10-8-20(9-11-21)27-24(29)19-12-13-26-23(16-19)28-15-14-25-22(17-28)18-6-4-3-5-7-18/h3-13,16,22,25H,2,14-15,17H2,1H3,(H,27,29)
InChIKeyBKBHEVSXVXSFOX-UHFFFAOYSA-N
Canonical SMILESCCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCNC(C3)C4=CC=CC=C4
Isomeric SMILESCCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCNC(C3)C4=CC=CC=C4
Old Version Substance Information