4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide

C13H15ClN4O3 — CID 62186654

IUPAC4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide
SMILESCCN(CC(C)C#N)C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN4O3/c1-3-17(7-8(2)6-15)13(19)9-4-10(14)12(16)11(5-9)18(20)21/h4-5,8H,3,7,16H2,1-2H3
InChIKeyFYAAFTHRVYYELC-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.45
Rot. Bonds5

About 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide

4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide (PubChem CID 62186654) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide
PubChem CID62186654
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide
SMILESCCN(CC(C)C#N)C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN4O3/c1-3-17(7-8(2)6-15)13(19)9-4-10(14)12(16)11(5-9)18(20)21/h4-5,8H,3,7,16H2,1-2H3
InChIKeyFYAAFTHRVYYELC-UHFFFAOYSA-N
XLogP2.45
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide 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

N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908
4-amino-3-chloro-N-ethyl-N-(2-methoxyethyl)-5-nitrobenzamide
CID 62162114
4-amino-3-chloro-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338016
N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide
CID 62680537
4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide
CID 107401352
3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116
[2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 94347356
3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 103841866
[2-[[(2S)-2-cyanopropyl]-ethylamino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 94339409
4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 61110331
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092
4-amino-3-chloro-N-(cyclopropylmethyl)-N-methyl-5-nitrobenzamide
CID 55041700

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide?
The IUPAC name of 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide (CID 62186654) is 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide.
What is the SMILES notation for 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide?
The canonical SMILES for 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide is CCN(CC(C)C#N)C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide?
The InChIKey is FYAAFTHRVYYELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c1-3-17(7-8(2)6-15)13(19)9-4-10(14)12(16)11(5-9)18(20)21/h4-5,8H,3,7,16H2,1-2H3.
What are the key properties of 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide?
4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide has a molecular weight of 310.74 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide is sourced from PubChem (CID 62186654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).