[2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate

C17H16ClN3O4 — CID 2410001

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H16ClN3O4/c18-12-6-7-13(14(19)8-12)16(23)25-10-15(22)21-17(24)20-9-11-4-2-1-3-5-11/h1-8H,9-10,19H2,(H2,20,21,22,24)
InChIKeySUPOPAJBYFZIGO-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.11
Rot. Bonds5

About [2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 2410001) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID2410001
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H16ClN3O4/c18-12-6-7-13(14(19)8-12)16(23)25-10-15(22)21-17(24)20-9-11-4-2-1-3-5-11/h1-8H,9-10,19H2,(H2,20,21,22,24)
InChIKeySUPOPAJBYFZIGO-UHFFFAOYSA-N
XLogP2.11
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.11
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-(Benzylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate
CID 2410384
(2-Morpholin-4-yl-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 2086267
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2371624
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-amino-4-chlorobenzoate
CID 2371657
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2371659
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2372296
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2376915
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate
CID 4639176
[2-(Azepan-1-yl)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 4804245
[2-(Cyclohexylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 5185520
(2-Benzamido-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 7851946
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2348321

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 2410001) is [2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is SUPOPAJBYFZIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c18-12-6-7-13(14(19)8-12)16(23)25-10-15(22)21-17(24)20-9-11-4-2-1-3-5-11/h1-8H,9-10,19H2,(H2,20,21,22,24).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 361.79 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 2410001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).