[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

C16H14ClN3O4 — CID 7765030

IUPAC[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C16H14ClN3O4/c17-11-6-5-9(7-12(11)18)16(23)24-8-14(21)20-13-4-2-1-3-10(13)15(19)22/h1-7H,8,18H2,(H2,19,22)(H,20,21)
InChIKeyRPDUYSPTHNPCPX-UHFFFAOYSA-N
MW347.76 g/mol
LogP1.82
Rot. Bonds5

About [2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 7765030) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is [2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID7765030
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C16H14ClN3O4/c17-11-6-5-9(7-12(11)18)16(23)24-8-14(21)20-13-4-2-1-3-10(13)15(19)22/h1-7H,8,18H2,(H2,19,22)(H,20,21)
InChIKeyRPDUYSPTHNPCPX-UHFFFAOYSA-N
XLogP1.82
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078999
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-(2-carbamoylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809950
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571518
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571699
[2-(2-carbamoylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7890744
[2-(2-acetylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 30104288
[2-(2-chloroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628238
methyl 2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]benzoate
CID 2629462

Frequently Asked Questions

What is the IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 7765030) is [2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is RPDUYSPTHNPCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c17-11-6-5-9(7-12(11)18)16(23)24-8-14(21)20-13-4-2-1-3-10(13)15(19)22/h1-7H,8,18H2,(H2,19,22)(H,20,21).
What are the key properties of [2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 347.76 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7765030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).