4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile

C35H28N4 — CID 142093896

IUPAC4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(CNC(c2cccnc2)c2ccc(C#N)c(-c3ccccc3C)c2)ccc1C#N
InChIInChI=1S/C35H28N4/c1-24-8-3-5-11-31(24)33-18-26(13-14-28(33)20-36)22-39-35(30-10-7-17-38-23-30)27-15-16-29(21-37)34(19-27)32-12-6-4-9-25(32)2/h3-19,23,35,39H,22H2,1-2H3
InChIKeyAEMBHPMBONAACF-UHFFFAOYSA-N
MW504.64 g/mol
LogP7.66
Rot. Bonds7

About 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile

4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile (PubChem CID 142093896) has the molecular formula C35H28N4 and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile
PubChem CID142093896
Molecular FormulaC35H28N4
Molecular Weight504.64 g/mol
Exact Mass504.23
IUPAC Name4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(CNC(c2cccnc2)c2ccc(C#N)c(-c3ccccc3C)c2)ccc1C#N
InChIInChI=1S/C35H28N4/c1-24-8-3-5-11-31(24)33-18-26(13-14-28(33)20-36)22-39-35(30-10-7-17-38-23-30)27-15-16-29(21-37)34(19-27)32-12-6-4-9-25(32)2/h3-19,23,35,39H,22H2,1-2H3
InChIKeyAEMBHPMBONAACF-UHFFFAOYSA-N
XLogP7.66
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile with MolForge

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Related Compounds

1-phenyl-N-[(4-propan-2-ylphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 75493904
2-methoxy-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787758
2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787757
2-methoxy-5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 79032872
4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile
CID 142093914
2-(2-methoxyphenyl)-4-[phenylmethoxy(pyridin-3-yl)methyl]benzonitrile
CID 59877510
2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
CID 142094152
4-[3-(4-cyanophenyl)-1-pyridin-3-ylpropyl]-2-(2,3-dichlorophenyl)benzonitrile
CID 163449373
4-[hydroxy-(3-methyltriazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile
CID 70134253
4-[(3,4-difluorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70132816
N-[[3-(2-bromophenyl)-4-methylphenyl]methyl]propan-2-amine
CID 105409340
N-[[3-(2-fluorophenyl)-4-methylphenyl]methyl]propan-2-amine
CID 105408608

Frequently Asked Questions

What is the IUPAC name of 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile?
The IUPAC name of 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile (CID 142093896) is 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile?
The canonical SMILES for 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile is Cc1ccccc1-c1cc(CNC(c2cccnc2)c2ccc(C#N)c(-c3ccccc3C)c2)ccc1C#N.
What is the InChIKey of 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile?
The InChIKey is AEMBHPMBONAACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4/c1-24-8-3-5-11-31(24)33-18-26(13-14-28(33)20-36)22-39-35(30-10-7-17-38-23-30)27-15-16-29(21-37)34(19-27)32-12-6-4-9-25(32)2/h3-19,23,35,39H,22H2,1-2H3.
What are the key properties of 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile?
4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile has a molecular weight of 504.64 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[4-cyano-3-(2-methylphenyl)phenyl]-pyridin-3-ylmethyl]amino]methyl]-2-(2-methylphenyl)benzonitrile is sourced from PubChem (CID 142093896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).