4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide

C13H18ClN3O — CID 169366016

IUPAC4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(/N=C(/N)CCl)c(C)c1
InChIInChI=1S/C13H18ClN3O/c1-3-6-16-13(18)10-4-5-11(9(2)7-10)17-12(15)8-14/h4-5,7H,3,6,8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyMVSFVZFVRALZTN-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.36
Rot. Bonds5

About 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide

4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide (PubChem CID 169366016) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide.

Molecular Properties

Compound Name4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide
PubChem CID169366016
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(/N=C(/N)CCl)c(C)c1
InChIInChI=1S/C13H18ClN3O/c1-3-6-16-13(18)10-4-5-11(9(2)7-10)17-12(15)8-14/h4-5,7H,3,6,8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyMVSFVZFVRALZTN-UHFFFAOYSA-N
XLogP2.36
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.36
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'}

Analyze 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
4-azido-3-methyl-N-propylbenzamide
CID 150918172
3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
CID 169365893
3-[(1-amino-2-chloroethylidene)amino]-N-cyclopropyl-4-methylbenzamide
CID 169366359
4-(hexan-2-ylideneamino)-N-hydroxy-3-methylbenzamide
CID 143880188
3-(carbamothioylamino)-4-methyl-N-propylbenzamide
CID 169356590
N-hexyl-3,4-dimethylbenzamide
CID 4523484
4-amino-3-methyl-N-octylbenzamide
CID 115565914
3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide
CID 169365696
N-(3-amino-3-oxopropyl)-3-methyl-4-(propylamino)benzamide
CID 63210532
N-[3-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]butanamide
CID 169366318
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide?
The IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide (CID 169366016) is 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide.
What is the SMILES notation for 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide?
The canonical SMILES for 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide is CCCNC(=O)c1ccc(/N=C(/N)CCl)c(C)c1.
What is the InChIKey of 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide?
The InChIKey is MVSFVZFVRALZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-3-6-16-13(18)10-4-5-11(9(2)7-10)17-12(15)8-14/h4-5,7H,3,6,8H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide?
4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide has a molecular weight of 267.76 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-chloroethylidene)amino]-3-methyl-N-propylbenzamide is sourced from PubChem (CID 169366016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).