[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate

C16H20BrN3O4 — CID 7149210

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C16H20BrN3O4/c17-10-6-7-13(18)12(8-10)15(22)24-9-14(21)20-16(23)19-11-4-2-1-3-5-11/h6-8,11H,1-5,9,18H2,(H2,19,20,21,23)
InChIKeyXJPNGOQEQFFGKI-UHFFFAOYSA-N
MW398.26 g/mol
LogP2.35
Rot. Bonds4

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149210) has the molecular formula C16H20BrN3O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149210
Molecular FormulaC16H20BrN3O4
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C16H20BrN3O4/c17-10-6-7-13(18)12(8-10)15(22)24-9-14(21)20-16(23)19-11-4-2-1-3-5-11/h6-8,11H,1-5,9,18H2,(H2,19,20,21,23)
InChIKeyXJPNGOQEQFFGKI-UHFFFAOYSA-N
XLogP2.35
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 52.35
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-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803511
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 24557017
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3939967
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3914686
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149238
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2648611
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2634309
[2-(cyclopentylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768674
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620254
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3657721
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771385
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149210) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate is Nc1ccc(Br)cc1C(=O)OCC(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is XJPNGOQEQFFGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O4/c17-10-6-7-13(18)12(8-10)15(22)24-9-14(21)20-16(23)19-11-4-2-1-3-5-11/h6-8,11H,1-5,9,18H2,(H2,19,20,21,23).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 398.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).