4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid

C31H23N3O2 — CID 142094227

IUPAC4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid
SMILESN#Cc1ccc(N(Cc2ccc(C(=O)O)cc2)Cc2cccnc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C31H23N3O2/c32-18-26-14-15-27(17-30(26)29-9-3-7-24-6-1-2-8-28(24)29)34(21-23-5-4-16-33-19-23)20-22-10-12-25(13-11-22)31(35)36/h1-17,19H,20-21H2,(H,35,36)
InChIKeyYSVQXESGFQUSEZ-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.68
Rot. Bonds7

About 4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid

4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid (PubChem CID 142094227) has the molecular formula C31H23N3O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid
PubChem CID142094227
Molecular FormulaC31H23N3O2
Molecular Weight469.54 g/mol
Exact Mass469.18
IUPAC Name4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid
SMILESN#Cc1ccc(N(Cc2ccc(C(=O)O)cc2)Cc2cccnc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C31H23N3O2/c32-18-26-14-15-27(17-30(26)29-9-3-7-24-6-1-2-8-28(24)29)34(21-23-5-4-16-33-19-23)20-22-10-12-25(13-11-22)31(35)36/h1-17,19H,20-21H2,(H,35,36)
InChIKeyYSVQXESGFQUSEZ-UHFFFAOYSA-N
XLogP6.68
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[(4-cyano-3-naphthalen-1-ylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 142094132
N-(4-cyano-3-naphthalen-1-ylphenyl)-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 142094274
3-naphthalen-1-ylpyridine-4-carbonitrile
CID 45123369
4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540
2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 71976590
2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
CID 142094152
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 46988991
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
CID 105062513
4-[(3-cyanophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]-2-(2-methylphenyl)benzonitrile
CID 142093955
N-benzyl-3-fluoro-N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]benzamide
CID 46046079
4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile
CID 142093914

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid (CID 142094227) is 4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid is N#Cc1ccc(N(Cc2ccc(C(=O)O)cc2)Cc2cccnc2)cc1-c1cccc2ccccc12.
What is the InChIKey of 4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid?
The InChIKey is YSVQXESGFQUSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O2/c32-18-26-14-15-27(17-30(26)29-9-3-7-24-6-1-2-8-28(24)29)34(21-23-5-4-16-33-19-23)20-22-10-12-25(13-11-22)31(35)36/h1-17,19H,20-21H2,(H,35,36).
What are the key properties of 4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid?
4-[[4-cyano-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid has a molecular weight of 469.54 g/mol, XLogP of 6.68, 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-naphthalen-1-yl-N-(pyridin-3-ylmethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 142094227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).