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

C11H14ClN3O — CID 169365893

IUPAC3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(/N=C(/N)CCl)c1
InChIInChI=1S/C11H14ClN3O/c1-7-3-4-8(11(16)14-2)5-9(7)15-10(13)6-12/h3-5H,6H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyQOHWEAMARCKZHS-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.58
Rot. Bonds3

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

3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide (PubChem CID 169365893) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
PubChem CID169365893
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(/N=C(/N)CCl)c1
InChIInChI=1S/C11H14ClN3O/c1-7-3-4-8(11(16)14-2)5-9(7)15-10(13)6-12/h3-5H,6H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyQOHWEAMARCKZHS-UHFFFAOYSA-N
XLogP1.58
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.58
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

3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide
CID 169366359
4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide
CID 169366016
3-[(1-amino-2-chloroethylidene)amino]-N,2-dimethylbenzamide
CID 169366346
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
N'-(5-bromo-2-methylphenyl)-2-chloroethanimidamide
CID 169369563
N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide
CID 169366318
N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]-2-(dimethylamino)acetamide
CID 169365615
N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]cyclopentanecarboxamide
CID 169366320
2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide
CID 169368563
N'-(4-acetyl-2-bromophenyl)-2-chloroethanimidamide
CID 169365573
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
CID 169365940

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide (CID 169365893) is 3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(/N=C(/N)CCl)c1.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide?
The InChIKey is QOHWEAMARCKZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-7-3-4-8(11(16)14-2)5-9(7)15-10(13)6-12/h3-5H,6H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide?
3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide has a molecular weight of 239.71 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 169365893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).