[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium

C19H23ClN3O3+ — CID 8796362

IUPAC[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
SMILESCCc1ccc([C@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+](C)C)cc1
InChIInChI=1S/C19H22ClN3O3/c1-4-13-5-7-14(8-6-13)18(22(2)3)12-21-19(24)15-9-10-16(20)17(11-15)23(25)26/h5-11,18H,4,12H2,1-3H3,(H,21,24)/p+1/t18-/m0/s1
InChIKeyKMNFQHBNEHJHFP-SFHVURJKSA-O
MW376.86 g/mol
LogP2.43
Rot. Bonds7

About [(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium

[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium (PubChem CID 8796362) has the molecular formula C19H23ClN3O3+ and a molecular weight of 376.86 g/mol. Its IUPAC name is [(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
PubChem CID8796362
Molecular FormulaC19H23ClN3O3+
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
SMILESCCc1ccc([C@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+](C)C)cc1
InChIInChI=1S/C19H22ClN3O3/c1-4-13-5-7-14(8-6-13)18(22(2)3)12-21-19(24)15-9-10-16(20)17(11-15)23(25)26/h5-11,18H,4,12H2,1-3H3,(H,21,24)/p+1/t18-/m0/s1
InChIKeyKMNFQHBNEHJHFP-SFHVURJKSA-O
XLogP2.43
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 52.43
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'}

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Related Compounds

[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium
CID 8798525
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8795950
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 17326814
4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
CID 43956043
[(1R)-1-(4-ethylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8796400
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24640224
N-(2-bromo-4-ethylphenyl)-4-chloro-3-nitrobenzamide
CID 53268105
4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 90536447
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide
CID 7930123
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium (CID 8796362) is [(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium is CCc1ccc([C@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
The InChIKey is KMNFQHBNEHJHFP-SFHVURJKSA-O. The full InChI is InChI=1S/C19H22ClN3O3/c1-4-13-5-7-14(8-6-13)18(22(2)3)12-21-19(24)15-9-10-16(20)17(11-15)23(25)26/h5-11,18H,4,12H2,1-3H3,(H,21,24)/p+1/t18-/m0/s1.
What are the key properties of [(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium?
[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium has a molecular weight of 376.86 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8796362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).