2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide

C17H18ClN3O3 — CID 169369448

IUPAC2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2/N=C(/N)CCl)cc1OC
InChIInChI=1S/C17H18ClN3O3/c1-23-14-8-7-11(9-15(14)24-2)20-17(22)12-5-3-4-6-13(12)21-16(19)10-18/h3-9H,10H2,1-2H3,(H2,19,21)(H,20,22)
InChIKeySXGKSSSPOHFGJD-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.18
Rot. Bonds6

About 2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide

2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide (PubChem CID 169369448) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide
PubChem CID169369448
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2/N=C(/N)CCl)cc1OC
InChIInChI=1S/C17H18ClN3O3/c1-23-14-8-7-11(9-15(14)24-2)20-17(22)12-5-3-4-6-13(12)21-16(19)10-18/h3-9H,10H2,1-2H3,(H2,19,21)(H,20,22)
InChIKeySXGKSSSPOHFGJD-UHFFFAOYSA-N
XLogP3.18
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 18105958
1-[[2-[(1-amino-2-chloroethylidene)amino]benzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 169368849
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 168640663
N-(3,4-dimethoxyphenyl)-2-methoxypyridine-3-carboxamide
CID 84580737
N-(3-amino-4-methoxyphenyl)-2-chlorobenzamide
CID 23464385
N-(3,4-dimethoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 54781407
(3,4-dimethoxyphenyl)urea
CID 21197430
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-2,4,5-trimethoxybenzamide
CID 55744161
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628688
N-(3,4-dimethoxyphenyl)-2-(thiophene-2-carbonyl)benzamide
CID 37345483
N-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]benzamide
CID 110602599
2-[(1-amino-2-chloroethylidene)amino]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 169367330

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide?
The IUPAC name of 2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide (CID 169369448) is 2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for 2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide?
The canonical SMILES for 2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccccc2/N=C(/N)CCl)cc1OC.
What is the InChIKey of 2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide?
The InChIKey is SXGKSSSPOHFGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-23-14-8-7-11(9-15(14)24-2)20-17(22)12-5-3-4-6-13(12)21-16(19)10-18/h3-9H,10H2,1-2H3,(H2,19,21)(H,20,22).
What are the key properties of 2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide?
2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide has a molecular weight of 347.80 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 169369448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).