2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide

C16H14ClN3O — CID 115540145

IUPAC2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(Cl)c1N)c1ccc(C#N)cc1
InChIInChI=1S/C16H14ClN3O/c1-10(12-7-5-11(9-18)6-8-12)20-16(21)13-3-2-4-14(17)15(13)19/h2-8,10H,19H2,1H3,(H,20,21)
InChIKeyGNGVMEPWZLQUHI-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.28
Rot. Bonds3

About 2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide

2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide (PubChem CID 115540145) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
PubChem CID115540145
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(Cl)c1N)c1ccc(C#N)cc1
InChIInChI=1S/C16H14ClN3O/c1-10(12-7-5-11(9-18)6-8-12)20-16(21)13-3-2-4-14(17)15(13)19/h2-8,10H,19H2,1H3,(H,20,21)
InChIKeyGNGVMEPWZLQUHI-UHFFFAOYSA-N
XLogP3.28
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 115540155
2-amino-3-chloro-N-(1-phenylethyl)benzamide
CID 82546896
2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-chlorobenzamide
CID 107868800
2-chloro-N-[1-[1-(4-cyanophenyl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 55583536
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
5-bromo-2-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 55582791
2-amino-3-chloro-N-[1-(3-fluorophenyl)ethyl]benzamide
CID 115540519
2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide?
The IUPAC name of 2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide (CID 115540145) is 2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide.
What is the SMILES notation for 2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide?
The canonical SMILES for 2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide is CC(NC(=O)c1cccc(Cl)c1N)c1ccc(C#N)cc1.
What is the InChIKey of 2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide?
The InChIKey is GNGVMEPWZLQUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10(12-7-5-11(9-18)6-8-12)20-16(21)13-3-2-4-14(17)15(13)19/h2-8,10H,19H2,1H3,(H,20,21).
What are the key properties of 2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide?
2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide has a molecular weight of 299.76 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide is sourced from PubChem (CID 115540145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).