[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate

C18H18ClN3O4 — CID 7509050

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C18H18ClN3O4/c1-22(2)17(24)11-3-6-13(7-4-11)21-16(23)10-26-18(25)14-8-5-12(19)9-15(14)20/h3-9H,10,20H2,1-2H3,(H,21,23)
InChIKeyWWDFPXYYLYUNTP-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.42
Rot. Bonds5

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 7509050) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID7509050
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C18H18ClN3O4/c1-22(2)17(24)11-3-6-13(7-4-11)21-16(23)10-26-18(25)14-8-5-12(19)9-15(14)20/h3-9H,10,20H2,1-2H3,(H,21,23)
InChIKeyWWDFPXYYLYUNTP-UHFFFAOYSA-N
XLogP2.42
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864589
[2-(4-carbamoylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2348332
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864602
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630703
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648672
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771946
[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2513141
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2673687
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-amino-4-chlorobenzoate
CID 24661458
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586962

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 7509050) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is WWDFPXYYLYUNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-22(2)17(24)11-3-6-13(7-4-11)21-16(23)10-26-18(25)14-8-5-12(19)9-15(14)20/h3-9H,10,20H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 375.81 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7509050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).