3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide

C16H15N3O2 — CID 107811270

IUPAC3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
SMILESCOc1cc(CNc2cccc(C(N)=O)c2)ccc1C#N
InChIInChI=1S/C16H15N3O2/c1-21-15-7-11(5-6-13(15)9-17)10-19-14-4-2-3-12(8-14)16(18)20/h2-8,19H,10H2,1H3,(H2,18,20)
InChIKeyPEFWCZNOXIZDKJ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.28
Rot. Bonds5

About 3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide

3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide (PubChem CID 107811270) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide.

Molecular Properties

Compound Name3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
PubChem CID107811270
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
SMILESCOc1cc(CNc2cccc(C(N)=O)c2)ccc1C#N
InChIInChI=1S/C16H15N3O2/c1-21-15-7-11(5-6-13(15)9-17)10-19-14-4-2-3-12(8-14)16(18)20/h2-8,19H,10H2,1H3,(H2,18,20)
InChIKeyPEFWCZNOXIZDKJ-UHFFFAOYSA-N
XLogP2.28
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
3-[(4-fluoro-3-methoxyanilino)methyl]benzamide
CID 114837601
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
CID 43217223
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106786848
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 106792554
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
3-[(3-cyanophenyl)methylamino]-4-methoxybenzamide
CID 43735340
2-methoxy-4-[[(6-methoxy-3-pyridinyl)amino]methyl]benzonitrile
CID 106786755

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide?
The IUPAC name of 3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide (CID 107811270) is 3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide.
What is the SMILES notation for 3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide?
The canonical SMILES for 3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide is COc1cc(CNc2cccc(C(N)=O)c2)ccc1C#N.
What is the InChIKey of 3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide?
The InChIKey is PEFWCZNOXIZDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-15-7-11(5-6-13(15)9-17)10-19-14-4-2-3-12(8-14)16(18)20/h2-8,19H,10H2,1H3,(H2,18,20).
What are the key properties of 3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide?
3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide has a molecular weight of 281.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide is sourced from PubChem (CID 107811270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).