3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide

C16H15N3O2 — CID 61102737

IUPAC3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1N
InChIInChI=1S/C16H15N3O2/c1-21-15-7-6-13(8-14(15)18)16(20)19-10-12-4-2-11(9-17)3-5-12/h2-8H,10,18H2,1H3,(H,19,20)
InChIKeyHIAAATZSDFEUEH-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.08
Rot. Bonds4

About 3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide

3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide (PubChem CID 61102737) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
PubChem CID61102737
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1N
InChIInChI=1S/C16H15N3O2/c1-21-15-7-6-13(8-14(15)18)16(20)19-10-12-4-2-11(9-17)3-5-12/h2-8H,10,18H2,1H3,(H,19,20)
InChIKeyHIAAATZSDFEUEH-UHFFFAOYSA-N
XLogP2.08
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyanophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 46587460
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methoxybenzamide
CID 80973356
N-[(4-cyanophenyl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 46591115
3-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
CID 46591114
3-amino-N-[[3-(hydroxymethyl)phenyl]methyl]-4-methoxybenzamide
CID 107210223
N-[(4-cyanophenyl)methyl]-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 46591175
4-amino-N-[(4-bromophenyl)methyl]-3-methoxybenzamide
CID 104782310
N-[(3-amino-4-methoxyphenyl)methyl]-4-chlorobenzamide
CID 60973085
N-[(4-cyanophenyl)methyl]-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 46673405
3-amino-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61139806
N-[(3-amino-4-methoxyphenyl)methyl]-3-hydroxy-4-methylbenzamide
CID 60971358
3-amino-N-[(4-cyanophenyl)methyl]benzamide
CID 54937872

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide?
The IUPAC name of 3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide (CID 61102737) is 3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide.
What is the SMILES notation for 3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide?
The canonical SMILES for 3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1N.
What is the InChIKey of 3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide?
The InChIKey is HIAAATZSDFEUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-15-7-6-13(8-14(15)18)16(20)19-10-12-4-2-11(9-17)3-5-12/h2-8H,10,18H2,1H3,(H,19,20).
What are the key properties of 3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide?
3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide has a molecular weight of 281.32 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 61102737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).