3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide

C12H16ClN3O2 — CID 169365940

IUPAC3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1/N=C(/N)CCl
InChIInChI=1S/C12H16ClN3O2/c1-16(2)12(17)8-4-5-10(18-3)9(6-8)15-11(14)7-13/h4-6H,7H2,1-3H3,(H2,14,15)
InChIKeySOYLCWMWRISCNK-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.62
Rot. Bonds4

About 3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide

3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 169365940) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
PubChem CID169365940
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1/N=C(/N)CCl
InChIInChI=1S/C12H16ClN3O2/c1-16(2)12(17)8-4-5-10(18-3)9(6-8)15-11(14)7-13/h4-6H,7H2,1-3H3,(H2,14,15)
InChIKeySOYLCWMWRISCNK-UHFFFAOYSA-N
XLogP1.62
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
CID 169369525
2-chloro-N'-[2-methoxy-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169369585
3-[(1-amino-2-methoxyethylidene)amino]-4-methoxybenzoic acid
CID 154448738
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide
CID 169366665
4-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N,N-dimethylbenzamide
CID 169366248
2-[(1-amino-2-chloroethylidene)amino]-4-chloro-N,N-dimethylbenzamide
CID 169365881
2-chloro-N'-(4-chloro-2,5-dimethoxyphenyl)ethanimidamide
CID 169369656
2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide
CID 169365601
3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid
CID 169367608
methyl 3-[[1-amino-2-(2-methoxyphenoxy)ethylidene]amino]-4-methoxybenzoate
CID 18364959

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide (CID 169365940) is 3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide is COc1ccc(C(=O)N(C)C)cc1/N=C(/N)CCl.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide?
The InChIKey is SOYLCWMWRISCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-16(2)12(17)8-4-5-10(18-3)9(6-8)15-11(14)7-13/h4-6H,7H2,1-3H3,(H2,14,15).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide?
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 269.73 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 169365940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).