[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium

C19H23ClN3O3+ — CID 8798525

IUPAC[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium
SMILESCC[NH+](CC)[C@H](CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H22ClN3O3/c1-3-22(4-2)18(14-8-6-5-7-9-14)13-21-19(24)15-10-11-16(20)17(12-15)23(25)26/h5-12,18H,3-4,13H2,1-2H3,(H,21,24)/p+1/t18-/m1/s1
InChIKeyGFBCPUXJWFDUCW-GOSISDBHSA-O
MW376.86 g/mol
LogP2.64
Rot. Bonds8

About [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium

[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium (PubChem CID 8798525) has the molecular formula C19H23ClN3O3+ and a molecular weight of 376.86 g/mol. Its IUPAC name is [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium
PubChem CID8798525
Molecular FormulaC19H23ClN3O3+
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium
SMILESCC[NH+](CC)[C@H](CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H22ClN3O3/c1-3-22(4-2)18(14-8-6-5-7-9-14)13-21-19(24)15-10-11-16(20)17(12-15)23(25)26/h5-12,18H,3-4,13H2,1-2H3,(H,21,24)/p+1/t18-/m1/s1
InChIKeyGFBCPUXJWFDUCW-GOSISDBHSA-O
XLogP2.64
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium 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

[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
CID 8796362
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8795950
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide
CID 90499571
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
CID 43956043
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide
CID 92685298
4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 90536447
4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide
CID 90547877

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium?
The IUPAC name of [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium (CID 8798525) is [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium.
What is the SMILES notation for [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium?
The canonical SMILES for [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium is CC[NH+](CC)[C@H](CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium?
The InChIKey is GFBCPUXJWFDUCW-GOSISDBHSA-O. The full InChI is InChI=1S/C19H22ClN3O3/c1-3-22(4-2)18(14-8-6-5-7-9-14)13-21-19(24)15-10-11-16(20)17(12-15)23(25)26/h5-12,18H,3-4,13H2,1-2H3,(H,21,24)/p+1/t18-/m1/s1.
What are the key properties of [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium?
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium has a molecular weight of 376.86 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium is sourced from PubChem (CID 8798525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).