[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate

C21H33NO4 — CID 8644478

IUPAC[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C21H33NO4/c1-15(2)25-12-16-8-10-17(11-9-16)19(24)26-13-18(23)22-21(6,7)14-20(3,4)5/h8-11,15H,12-14H2,1-7H3,(H,22,23)
InChIKeyPTVJLGNVOYTPEN-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.10
Rot. Bonds8

About [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate

[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8644478) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8644478
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C21H33NO4/c1-15(2)25-12-16-8-10-17(11-9-16)19(24)26-13-18(23)22-21(6,7)14-20(3,4)5/h8-11,15H,12-14H2,1-7H3,(H,22,23)
InChIKeyPTVJLGNVOYTPEN-UHFFFAOYSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate 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-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985566
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985367
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985884
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985692
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986176
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 9289571
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate
CID 9229215
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-chlorobenzoate
CID 9014463
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986234
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644482
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985503

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate (CID 8644478) is [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)OCC(=O)NC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is PTVJLGNVOYTPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-15(2)25-12-16-8-10-17(11-9-16)19(24)26-13-18(23)22-21(6,7)14-20(3,4)5/h8-11,15H,12-14H2,1-7H3,(H,22,23).
What are the key properties of [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate?
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 363.50 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8644478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).