4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid

C20H23NO4 — CID 20990989

IUPAC4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c22-19(12-13-20(23)24)21-15-17-8-10-18(11-9-17)25-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,21,22)(H,23,24)
InChIKeyYYZDIJDULNQFPR-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.18
Rot. Bonds10

About 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid

4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid (PubChem CID 20990989) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
PubChem CID20990989
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c22-19(12-13-20(23)24)21-15-17-8-10-18(11-9-17)25-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,21,22)(H,23,24)
InChIKeyYYZDIJDULNQFPR-UHFFFAOYSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20988279
4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid
CID 10157665
4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20985014
N-benzyl-4-oxo-4-[2-[4-(2-phenylethoxy)benzoyl]hydrazinyl]butanamide
CID 4956632
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-benzyl-3-(4-methoxyphenoxy)propanamide
CID 974838
N-[(4-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 26365331
2-cyano-N-[[4-(2-phenylethoxy)phenyl]methyl]acetamide
CID 22682756
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
N-benzyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096243

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid (CID 20990989) is 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid is O=C(O)CCC(=O)NCc1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid?
The InChIKey is YYZDIJDULNQFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-19(12-13-20(23)24)21-15-17-8-10-18(11-9-17)25-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,21,22)(H,23,24).
What are the key properties of 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid?
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 20990989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).