4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide

C17H18ClN3O — CID 169366012

IUPAC4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(/N=C(/N)CCl)cc1)c1ccccc1
InChIInChI=1S/C17H18ClN3O/c1-12(13-5-3-2-4-6-13)20-17(22)14-7-9-15(10-8-14)21-16(19)11-18/h2-10,12H,11H2,1H3,(H2,19,21)(H,20,22)
InChIKeyMRQCMAGTCXUIHS-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.41
Rot. Bonds5

About 4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide

4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide (PubChem CID 169366012) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide
PubChem CID169366012
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccc(/N=C(/N)CCl)cc1)c1ccccc1
InChIInChI=1S/C17H18ClN3O/c1-12(13-5-3-2-4-6-13)20-17(22)14-7-9-15(10-8-14)21-16(19)11-18/h2-10,12H,11H2,1H3,(H2,19,21)(H,20,22)
InChIKeyMRQCMAGTCXUIHS-UHFFFAOYSA-N
XLogP3.41
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-phenylethyl]-4-[(E)-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]but-2-en-2-yl]benzamide
CID 118604265
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
4-hydrazinyl-N-(1-phenylethyl)benzamide
CID 62248478
4-acetamido-N-(1-phenylethyl)benzamide
CID 2841785
4-benzamido-N-(1-phenylethyl)benzamide
CID 17153199
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
N-[(1S)-1-(4-aminophenyl)ethyl]benzamide
CID 35525579
4-N-(1-phenylethyl)-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 109047018
4-heptyl-N-(1-phenylethyl)benzamide
CID 4027314
4-amino-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 55251408
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide (CID 169366012) is 4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccc(/N=C(/N)CCl)cc1)c1ccccc1.
What is the InChIKey of 4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide?
The InChIKey is MRQCMAGTCXUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-12(13-5-3-2-4-6-13)20-17(22)14-7-9-15(10-8-14)21-16(19)11-18/h2-10,12H,11H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of 4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide?
4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide has a molecular weight of 315.80 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-chloroethylidene)amino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 169366012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).