2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium

C12H17ClN3O2+ — CID 7292713

IUPAC2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H16ClN3O2/c1-16(2)7-6-14-11(17)12(18)15-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H,15,18)/p+1
InChIKeyCTOORUVDPLFNDS-UHFFFAOYSA-O
MW270.74 g/mol
LogP-0.46
Rot. Bonds4

About 2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium

2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium (PubChem CID 7292713) has the molecular formula C12H17ClN3O2+ and a molecular weight of 270.74 g/mol. Its IUPAC name is 2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium
PubChem CID7292713
Molecular FormulaC12H17ClN3O2+
Molecular Weight270.74 g/mol
Exact Mass270.10
IUPAC Name2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H16ClN3O2/c1-16(2)7-6-14-11(17)12(18)15-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H,15,18)/p+1
InChIKeyCTOORUVDPLFNDS-UHFFFAOYSA-O
XLogP-0.46
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium
CID 7541412
2-[[2-(3-methoxyanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 2268249
N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
N'-(3-chlorophenyl)-N-prop-2-enyloxamide
CID 2058074
N-[2-(3-chloroanilino)-2-oxoethyl]-N'-(3-methylphenyl)oxamide
CID 4297035
N'-(3-chlorophenyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2184173
N'-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 7292715
N'-(3-chlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)oxamide
CID 111491126
N-[2-(3-chloroanilino)-2-oxoethyl]-N'-(3,5-dimethylphenyl)oxamide
CID 3358290
N'-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 2174354
N'-(4-bromophenyl)-N-[2-(3-chlorophenyl)ethyl]oxamide
CID 108986546

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium (CID 7292713) is 2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium?
The InChIKey is CTOORUVDPLFNDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16ClN3O2/c1-16(2)7-6-14-11(17)12(18)15-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,1-2H3,(H,14,17)(H,15,18)/p+1.
What are the key properties of 2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium?
2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium has a molecular weight of 270.74 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7292713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).