3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide

C13H16ClN3O — CID 169366359

IUPAC3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1/N=C(/N)CCl
InChIInChI=1S/C13H16ClN3O/c1-8-2-3-9(13(18)16-10-4-5-10)6-11(8)17-12(15)7-14/h2-3,6,10H,4-5,7H2,1H3,(H2,15,17)(H,16,18)
InChIKeyIBEXECCQQSEYBZ-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.11
Rot. Bonds4

About 3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide

3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide (PubChem CID 169366359) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide
PubChem CID169366359
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1/N=C(/N)CCl
InChIInChI=1S/C13H16ClN3O/c1-8-2-3-9(13(18)16-10-4-5-10)6-11(8)17-12(15)7-14/h2-3,6,10H,4-5,7H2,1H3,(H2,15,17)(H,16,18)
InChIKeyIBEXECCQQSEYBZ-UHFFFAOYSA-N
XLogP2.11
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.11
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-[(2-chloroacetyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 11265619
4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide
CID 169366016
N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]cyclopentanecarboxamide
CID 169366320
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
N-(4-aminocyclohexyl)-3-hydroxy-4-methylbenzamide
CID 43653129
N'-(5-bromo-2-methylphenyl)-2-chloroethanimidamide
CID 169369563
4-chloro-1-N-cyclopropylbenzene-1,3-dicarboxamide
CID 129113636
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
[4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid
CID 129359426
N-cyclobutyl-3,4-dimethylbenzamide;ethane
CID 142916267
4-amino-N-cyclohexyl-3-methylbenzamide
CID 16773559

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide (CID 169366359) is 3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1/N=C(/N)CCl.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is IBEXECCQQSEYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-8-2-3-9(13(18)16-10-4-5-10)6-11(8)17-12(15)7-14/h2-3,6,10H,4-5,7H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide?
3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 265.74 g/mol, XLogP of 2.11, 4 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-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 169366359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).