2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide

C16H18ClN3O — CID 61105036

IUPAC2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide
SMILESCCN(Cc1cccc(Cl)c1)C(=O)c1ccc(N)cc1N
InChIInChI=1S/C16H18ClN3O/c1-2-20(10-11-4-3-5-12(17)8-11)16(21)14-7-6-13(18)9-15(14)19/h3-9H,2,10,18-19H2,1H3
InChIKeyBYDWHFWAOAQQCB-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.17
Rot. Bonds4

About 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide

2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide (PubChem CID 61105036) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide
PubChem CID61105036
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide
SMILESCCN(Cc1cccc(Cl)c1)C(=O)c1ccc(N)cc1N
InChIInChI=1S/C16H18ClN3O/c1-2-20(10-11-4-3-5-12(17)8-11)16(21)14-7-6-13(18)9-15(14)19/h3-9H,2,10,18-19H2,1H3
InChIKeyBYDWHFWAOAQQCB-UHFFFAOYSA-N
XLogP3.17
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide 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

2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-5-hydroxybenzamide
CID 107074471
4-amino-N-benzyl-2-chloro-N-ethylbenzamide
CID 28748815
2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-6-methylbenzamide
CID 61106536
2-(4-aminophenyl)-N-[(3-chlorophenyl)methyl]-N-ethylacetamide
CID 60940145
2-amino-4-chloro-N,N-diethylbenzamide
CID 16773722
3-amino-4-bromo-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide
CID 61104847
N-[(3-aminophenyl)methyl]-2-chloro-N-ethyl-5-hydroxybenzamide
CID 106500076
N-[(3-chlorophenyl)methyl]-N-ethyl-2-fluoropyridine-3-carboxamide
CID 107358643
N-benzyl-4-chloro-N-ethyl-2-hydroxybenzamide
CID 28826070
N-[(3-chlorophenyl)methyl]-N-ethyl-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103717535
N-[(3-aminophenyl)methyl]-N-ethyl-2-methylbenzamide
CID 43459006
2-amino-N-benzyl-N-ethyl-4-fluorobenzamide
CID 63109647

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide?
The IUPAC name of 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide (CID 61105036) is 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide.
What is the SMILES notation for 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide?
The canonical SMILES for 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide is CCN(Cc1cccc(Cl)c1)C(=O)c1ccc(N)cc1N.
What is the InChIKey of 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide?
The InChIKey is BYDWHFWAOAQQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-2-20(10-11-4-3-5-12(17)8-11)16(21)14-7-6-13(18)9-15(14)19/h3-9H,2,10,18-19H2,1H3.
What are the key properties of 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide?
2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide has a molecular weight of 303.79 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide is sourced from PubChem (CID 61105036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).