[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C15H19BrN2O5 — CID 8733812

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C15H19BrN2O5/c1-3-4-7-17-15(21)18-13(19)9-23-14(20)11-8-10(22-2)5-6-12(11)16/h5-6,8H,3-4,7,9H2,1-2H3,(H2,17,18,19,21)
InChIKeyWPUADNKGFLPHNK-UHFFFAOYSA-N
MW387.23 g/mol
LogP2.24
Rot. Bonds7

About [2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 8733812) has the molecular formula C15H19BrN2O5 and a molecular weight of 387.23 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID8733812
Molecular FormulaC15H19BrN2O5
Molecular Weight387.23 g/mol
Exact Mass386.05
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C15H19BrN2O5/c1-3-4-7-17-15(21)18-13(19)9-23-14(20)11-8-10(22-2)5-6-12(11)16/h5-6,8H,3-4,7,9H2,1-2H3,(H2,17,18,19,21)
InChIKeyWPUADNKGFLPHNK-UHFFFAOYSA-N
XLogP2.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308
[2-(butylcarbamoylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738375
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 7500277
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46795122
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-methoxybenzoate
CID 7703073
[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 42236291
[2-(butylcarbamoylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 26728415
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 8733812) is [2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is CCCCNC(=O)NC(=O)COC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is WPUADNKGFLPHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O5/c1-3-4-7-17-15(21)18-13(19)9-23-14(20)11-8-10(22-2)5-6-12(11)16/h5-6,8H,3-4,7,9H2,1-2H3,(H2,17,18,19,21).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 387.23 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 8733812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).