[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate

C16H22N2O5 — CID 7986023

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC(=O)NCCC(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-11(2)7-8-17-16(21)18-14(19)10-23-15(20)12-5-4-6-13(9-12)22-3/h4-6,9,11H,7-8,10H2,1-3H3,(H2,17,18,19,21)
InChIKeyJIMDDIAIDWNHQF-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.72
Rot. Bonds7

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate (PubChem CID 7986023) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate
PubChem CID7986023
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NC(=O)NCCC(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-11(2)7-8-17-16(21)18-14(19)10-23-15(20)12-5-4-6-13(9-12)22-3/h4-6,9,11H,7-8,10H2,1-3H3,(H2,17,18,19,21)
InChIKeyJIMDDIAIDWNHQF-UHFFFAOYSA-N
XLogP1.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 3-methoxybenzoate
CID 7703073
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2591432
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2627819
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81093824
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8904897
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513424
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methoxybenzoate
CID 40762758
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790099
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate
CID 33340577
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8007989
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 2487293

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate (CID 7986023) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NC(=O)NCCC(C)C)c1.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is JIMDDIAIDWNHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-11(2)7-8-17-16(21)18-14(19)10-23-15(20)12-5-4-6-13(9-12)22-3/h4-6,9,11H,7-8,10H2,1-3H3,(H2,17,18,19,21).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 322.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 7986023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).