3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate

C26H26N2O4 — CID 54781205

IUPAC3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C26H26N2O4/c29-24(16-17-25(30)32-18-8-11-20-9-3-1-4-10-20)27-23-15-7-12-21(19-23)26(31)28-22-13-5-2-6-14-22/h1-7,9-10,12-15,19H,8,11,16-18H2,(H,27,29)(H,28,31)
InChIKeyCYSBWVABVDSRRG-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.83
Rot. Bonds10

About 3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate

3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate (PubChem CID 54781205) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
PubChem CID54781205
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C26H26N2O4/c29-24(16-17-25(30)32-18-8-11-20-9-3-1-4-10-20)27-23-15-7-12-21(19-23)26(31)28-22-13-5-2-6-14-22/h1-7,9-10,12-15,19H,8,11,16-18H2,(H,27,29)(H,28,31)
InChIKeyCYSBWVABVDSRRG-UHFFFAOYSA-N
XLogP4.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 28639431
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
2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate
CID 26166741
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17199503
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
2-methoxyethyl 4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]butanoate
CID 17235638

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate?
The IUPAC name of 3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate (CID 54781205) is 3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate.
What is the SMILES notation for 3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate?
The canonical SMILES for 3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate is O=C(CCC(=O)OCCCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate?
The InChIKey is CYSBWVABVDSRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c29-24(16-17-25(30)32-18-8-11-20-9-3-1-4-10-20)27-23-15-7-12-21(19-23)26(31)28-22-13-5-2-6-14-22/h1-7,9-10,12-15,19H,8,11,16-18H2,(H,27,29)(H,28,31).
What are the key properties of 3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate?
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate has a molecular weight of 430.50 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate is sourced from PubChem (CID 54781205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).