3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate

C24H30N2O4 — CID 17199503

IUPAC3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C24H30N2O4/c1-24(2,3)26-23(29)19-11-13-20(14-12-19)25-21(27)15-16-22(28)30-17-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyIZEVLTYBZPZBOD-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.11
Rot. Bonds9

About 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate

3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate (PubChem CID 17199503) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
PubChem CID17199503
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)CCC(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C24H30N2O4/c1-24(2,3)26-23(29)19-11-13-20(14-12-19)25-21(27)15-16-22(28)30-17-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyIZEVLTYBZPZBOD-UHFFFAOYSA-N
XLogP4.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate 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

3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 28639431
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate
CID 28639227
3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate
CID 54781442
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323
3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
CID 17251597
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate (CID 17199503) is 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate is CC(C)(C)NC(=O)c1ccc(NC(=O)CCC(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate?
The InChIKey is IZEVLTYBZPZBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-24(2,3)26-23(29)19-11-13-20(14-12-19)25-21(27)15-16-22(28)30-17-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3,(H,25,27)(H,26,29).
What are the key properties of 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate?
3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate has a molecular weight of 410.51 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 17199503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).