3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate

C26H26N2O4 — CID 17235392

IUPAC3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26N2O4/c29-24(17-18-25(30)32-19-7-10-20-8-3-1-4-9-20)27-22-13-15-23(16-14-22)28-26(31)21-11-5-2-6-12-21/h1-6,8-9,11-16H,7,10,17-19H2,(H,27,29)(H,28,31)
InChIKeyUWEBTWBUTOVXFJ-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.83
Rot. Bonds10

About 3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate

3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate (PubChem CID 17235392) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
PubChem CID17235392
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26N2O4/c29-24(17-18-25(30)32-19-7-10-20-8-3-1-4-9-20)27-22-13-15-23(16-14-22)28-26(31)21-11-5-2-6-12-21/h1-6,8-9,11-16H,7,10,17-19H2,(H,27,29)(H,28,31)
InChIKeyUWEBTWBUTOVXFJ-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-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17199503
3-phenylpropyl 4-(4-benzamido-3-methylanilino)-4-oxobutanoate
CID 54781442
3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate
CID 28639227
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130114
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 5-[4-[(2-methylbenzoyl)amino]anilino]-5-oxopentanoate
CID 17251597
3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 28639431
3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate
CID 4923695
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-benzamidoanilino)-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate (CID 17235392) is 3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate is O=C(CCC(=O)OCCCc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate?
The InChIKey is UWEBTWBUTOVXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c29-24(17-18-25(30)32-19-7-10-20-8-3-1-4-9-20)27-22-13-15-23(16-14-22)28-26(31)21-11-5-2-6-12-21/h1-6,8-9,11-16H,7,10,17-19H2,(H,27,29)(H,28,31).
What are the key properties of 3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate?
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate 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-(4-benzamidoanilino)-4-oxobutanoate is sourced from PubChem (CID 17235392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).