[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

C19H24ClN4O3+ — CID 7496069

IUPAC[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)[NH+](C)C)cc1
InChIInChI=1S/C19H23ClN4O3/c1-22(2)14-7-5-13(6-8-14)18(23(3)4)12-21-19(25)16-10-9-15(24(26)27)11-17(16)20/h5-11,18H,12H2,1-4H3,(H,21,25)/p+1/t18-/m0/s1
InChIKeyPNDIBCAMFBHZHB-SFHVURJKSA-O
MW391.88 g/mol
LogP1.93
Rot. Bonds7

About [(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (PubChem CID 7496069) has the molecular formula C19H24ClN4O3+ and a molecular weight of 391.88 g/mol. Its IUPAC name is [(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
PubChem CID7496069
Molecular FormulaC19H24ClN4O3+
Molecular Weight391.88 g/mol
Exact Mass391.15
IUPAC Name[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)[NH+](C)C)cc1
InChIInChI=1S/C19H23ClN4O3/c1-22(2)14-7-5-13(6-8-14)18(23(3)4)12-21-19(25)16-10-9-15(24(26)27)11-17(16)20/h5-11,18H,12H2,1-4H3,(H,21,25)/p+1/t18-/m0/s1
InChIKeyPNDIBCAMFBHZHB-SFHVURJKSA-O
XLogP1.93
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
CID 7496507
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 7496508
[(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495893
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639353
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide
CID 40943129
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-5-nitrobenzamide
CID 43956078
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
2-chloro-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-nitrobenzamide
CID 8782247
[(1R)-2-[(3-chlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495923
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (CID 7496069) is [(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The InChIKey is PNDIBCAMFBHZHB-SFHVURJKSA-O. The full InChI is InChI=1S/C19H23ClN4O3/c1-22(2)14-7-5-13(6-8-14)18(23(3)4)12-21-19(25)16-10-9-15(24(26)27)11-17(16)20/h5-11,18H,12H2,1-4H3,(H,21,25)/p+1/t18-/m0/s1.
What are the key properties of [(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium has a molecular weight of 391.88 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is sourced from PubChem (CID 7496069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).