2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide

C17H18ClN3O — CID 169367941

IUPAC2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1/N=C(/N)CCl
InChIInChI=1S/C17H18ClN3O/c1-21(12-13-7-3-2-4-8-13)17(22)14-9-5-6-10-15(14)20-16(19)11-18/h2-10H,11-12H2,1H3,(H2,19,20)
InChIKeyFNFJFAVEXJDAHY-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.19
Rot. Bonds5

About 2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide

2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide (PubChem CID 169367941) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide.

Molecular Properties

Compound Name2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide
PubChem CID169367941
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1/N=C(/N)CCl
InChIInChI=1S/C17H18ClN3O/c1-21(12-13-7-3-2-4-8-13)17(22)14-9-5-6-10-15(14)20-16(19)11-18/h2-10H,11-12H2,1H3,(H2,19,20)
InChIKeyFNFJFAVEXJDAHY-UHFFFAOYSA-N
XLogP3.19
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
CID 169363023
2-[(4-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399775
N-benzyl-N-methyl-2-phenoxybenzamide
CID 3401624
3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylpropanamide
CID 169367026
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
CID 28798661
N-benzyl-4-chloro-2-fluoro-N-methylbenzamide
CID 94370486
N-benzyl-2-bromo-N-methylpyridine-3-carboxamide
CID 103751706
3,5-diamino-N-benzyl-N-methylbenzamide
CID 61092300
N-[(4-chlorophenyl)methyl]-N,2-dimethylbenzamide
CID 43908097
N,1-dibenzyl-5-ethyl-N-methylpyrazole-4-carboxamide
CID 78874071
3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide
CID 169366346
N-[(3-aminophenyl)methyl]-2-chloro-N-methylbenzamide
CID 43457723

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide?
The IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide (CID 169367941) is 2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide.
What is the SMILES notation for 2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide?
The canonical SMILES for 2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide is CN(Cc1ccccc1)C(=O)c1ccccc1/N=C(/N)CCl.
What is the InChIKey of 2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide?
The InChIKey is FNFJFAVEXJDAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-21(12-13-7-3-2-4-8-13)17(22)14-9-5-6-10-15(14)20-16(19)11-18/h2-10H,11-12H2,1H3,(H2,19,20).
What are the key properties of 2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide?
2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide has a molecular weight of 315.80 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-chloroethylidene)amino]-N-benzyl-N-methylbenzamide is sourced from PubChem (CID 169367941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).