[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium

C18H21ClN3O4+ — CID 8795950

IUPAC[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1cccc([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+](C)C)c1
InChIInChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-14(9-12)26-3)11-20-18(23)13-7-8-15(19)16(10-13)22(24)25/h4-10,17H,11H2,1-3H3,(H,20,23)/p+1/t17-/m1/s1
InChIKeyAIJQPKDQZBWCBY-QGZVFWFLSA-O
MW378.84 g/mol
LogP1.87
Rot. Bonds7

About [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 8795950) has the molecular formula C18H21ClN3O4+ and a molecular weight of 378.84 g/mol. Its IUPAC name is [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID8795950
Molecular FormulaC18H21ClN3O4+
Molecular Weight378.84 g/mol
Exact Mass378.12
IUPAC Name[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1cccc([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+](C)C)c1
InChIInChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-14(9-12)26-3)11-20-18(23)13-7-8-15(19)16(10-13)22(24)25/h4-10,17H,11H2,1-3H3,(H,20,23)/p+1/t17-/m1/s1
InChIKeyAIJQPKDQZBWCBY-QGZVFWFLSA-O
XLogP1.87
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
CID 8796362
[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8795978
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium
CID 8798525
[(1S)-1-(3-methoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8796033
4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide
CID 7930123
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide
CID 46521864
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 45001537
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
4-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium (CID 8795950) is [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium is COc1cccc([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[NH+](C)C)c1.
What is the InChIKey of [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is AIJQPKDQZBWCBY-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-14(9-12)26-3)11-20-18(23)13-7-8-15(19)16(10-13)22(24)25/h4-10,17H,11H2,1-3H3,(H,20,23)/p+1/t17-/m1/s1.
What are the key properties of [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 378.84 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8795950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).