[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

C20H26ClN4O2+ — CID 7192147

IUPAC[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)[NH+](C)C)cc1
InChIInChI=1S/C20H25ClN4O2/c1-24(2)17-10-8-14(9-11-17)18(25(3)4)13-22-19(26)20(27)23-16-7-5-6-15(21)12-16/h5-12,18H,13H2,1-4H3,(H,22,26)(H,23,27)/p+1/t18-/m1/s1
InChIKeyFENRCNVNHRNXDQ-GOSISDBHSA-O
MW389.91 g/mol
LogP1.35
Rot. Bonds6

About [(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (PubChem CID 7192147) has the molecular formula C20H26ClN4O2+ and a molecular weight of 389.91 g/mol. Its IUPAC name is [(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
PubChem CID7192147
Molecular FormulaC20H26ClN4O2+
Molecular Weight389.91 g/mol
Exact Mass389.17
IUPAC Name[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)[NH+](C)C)cc1
InChIInChI=1S/C20H25ClN4O2/c1-24(2)17-10-8-14(9-11-17)18(25(3)4)13-22-19(26)20(27)23-16-7-5-6-15(21)12-16/h5-12,18H,13H2,1-4H3,(H,22,26)(H,23,27)/p+1/t18-/m1/s1
InChIKeyFENRCNVNHRNXDQ-GOSISDBHSA-O
XLogP1.35
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-[(3-chlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495923
[(1S)-2-[(3-chlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495921
N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30642833
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-methoxyanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192136
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7192177
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639353
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
[(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495893
N'-(3-chlorophenyl)-N-[3-(dimethylamino)phenyl]oxamide
CID 108516523
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]amino]ethyl]-dimethylazanium
CID 7192228
N'-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 7292715
N'-(3-chlorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide
CID 41454514

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (CID 7192147) is [(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The InChIKey is FENRCNVNHRNXDQ-GOSISDBHSA-O. The full InChI is InChI=1S/C20H25ClN4O2/c1-24(2)17-10-8-14(9-11-17)18(25(3)4)13-22-19(26)20(27)23-16-7-5-6-15(21)12-16/h5-12,18H,13H2,1-4H3,(H,22,26)(H,23,27)/p+1/t18-/m1/s1.
What are the key properties of [(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium has a molecular weight of 389.91 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is sourced from PubChem (CID 7192147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).