3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid

C15H22N2O3 — CID 104503002

IUPAC3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid
SMILESCNCCCC(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-11(10-15(19)20)12-5-7-13(8-6-12)17-14(18)4-3-9-16-2/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOZBNIDUOXWWTEP-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.20
Rot. Bonds8

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

3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid (PubChem CID 104503002) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid
PubChem CID104503002
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid
SMILESCNCCCC(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-11(10-15(19)20)12-5-7-13(8-6-12)17-14(18)4-3-9-16-2/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOZBNIDUOXWWTEP-UHFFFAOYSA-N
XLogP2.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(pentanoylamino)phenyl]butanoic acid
CID 113419992
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998
4-(methylamino)-N-phenylbutanamide;hydrochloride
CID 75493451
4-(methylamino)-N-(4-methylphenyl)butanamide
CID 60842217
4-(methylamino)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
CID 119721996
2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid
CID 63745885
3-[4-[3-(ethylamino)butanoylamino]phenyl]butanoic acid
CID 104503048
methyl N-[4-[4-(methylamino)butanoylamino]phenyl]carbamate
CID 60841899
N-(4-acetylphenyl)-4-(methylamino)butanamide
CID 61258439
4-(methylamino)-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide;hydrochloride
CID 119685718
4-(methylamino)-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119742858
3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid
CID 107938328

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid (CID 104503002) is 3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid is CNCCCC(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid?
The InChIKey is OZBNIDUOXWWTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(10-15(19)20)12-5-7-13(8-6-12)17-14(18)4-3-9-16-2/h5-8,11,16H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid?
3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid is sourced from PubChem (CID 104503002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).