4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid

C21H25NO3 — CID 23404985

IUPAC4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid
SMILESCC(CCC(=O)Nc1ccc(CCCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-16(18-7-3-2-4-8-18)10-15-20(23)22-19-13-11-17(12-14-19)6-5-9-21(24)25/h2-4,7-8,11-14,16H,5-6,9-10,15H2,1H3,(H,22,23)(H,24,25)
InChIKeyNXCYPVJRLSZEJY-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.62
Rot. Bonds9

About 4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid

4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid (PubChem CID 23404985) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid
PubChem CID23404985
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid
SMILESCC(CCC(=O)Nc1ccc(CCCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-16(18-7-3-2-4-8-18)10-15-20(23)22-19-13-11-17(12-14-19)6-5-9-21(24)25/h2-4,7-8,11-14,16H,5-6,9-10,15H2,1H3,(H,22,23)(H,24,25)
InChIKeyNXCYPVJRLSZEJY-UHFFFAOYSA-N
XLogP4.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]-3-phenylbutanamide
CID 11359314
3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 819687
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
4-[4-(1-aminopropan-2-yl)phenyl]butanoic acid
CID 57275186
6-oxo-6-(3-phenylbutylamino)hexanoic acid
CID 62987507
5-oxo-5-(3-phenylbutylamino)pentanoic acid
CID 62987506
5-(4-acetamidophenyl)pentanoic acid
CID 82255364
3-(3-phenylpropylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 109030939
5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid
CID 102094096
3-amino-N-[4-(3-phenylpropyl)phenyl]propanamide;hydrochloride
CID 119315336

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid?
The IUPAC name of 4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid (CID 23404985) is 4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid is CC(CCC(=O)Nc1ccc(CCCC(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid?
The InChIKey is NXCYPVJRLSZEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16(18-7-3-2-4-8-18)10-15-20(23)22-19-13-11-17(12-14-19)6-5-9-21(24)25/h2-4,7-8,11-14,16H,5-6,9-10,15H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid?
4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid is sourced from PubChem (CID 23404985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).