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

C13H19ClN3O2+ — CID 7541412

IUPAC3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O2/c1-17(2)8-4-7-15-12(18)13(19)16-11-6-3-5-10(14)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,18)(H,16,19)/p+1
InChIKeyLKUOMJSIWXMQTM-UHFFFAOYSA-O
MW284.77 g/mol
LogP-0.07
Rot. Bonds5

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

3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium (PubChem CID 7541412) has the molecular formula C13H19ClN3O2+ and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium
PubChem CID7541412
Molecular FormulaC13H19ClN3O2+
Molecular Weight284.77 g/mol
Exact Mass284.12
IUPAC Name3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O2/c1-17(2)8-4-7-15-12(18)13(19)16-11-6-3-5-10(14)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,18)(H,16,19)/p+1
InChIKeyLKUOMJSIWXMQTM-UHFFFAOYSA-O
XLogP-0.07
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7292713
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'-(3,5-dichlorophenyl)-N-pentyloxamide
CID 4625739
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium (CID 7541412) is 3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium is C[NH+](C)CCCNC(=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium?
The InChIKey is LKUOMJSIWXMQTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18ClN3O2/c1-17(2)8-4-7-15-12(18)13(19)16-11-6-3-5-10(14)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,18)(H,16,19)/p+1.
What are the key properties of 3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium?
3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium has a molecular weight of 284.77 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7541412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).