4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid

C22H35NO3 — CID 10215614

IUPAC4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCC(=O)c1ccc(CNCCCC(=O)O)cc1C
InChIInChI=1S/C22H35NO3/c1-3-4-5-6-7-8-9-11-21(24)20-14-13-19(16-18(20)2)17-23-15-10-12-22(25)26/h13-14,16,23H,3-12,15,17H2,1-2H3,(H,25,26)
InChIKeyIVNYAIMBPCFNBM-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.27
Rot. Bonds15

About 4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid

4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid (PubChem CID 10215614) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid
PubChem CID10215614
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCC(=O)c1ccc(CNCCCC(=O)O)cc1C
InChIInChI=1S/C22H35NO3/c1-3-4-5-6-7-8-9-11-21(24)20-14-13-19(16-18(20)2)17-23-15-10-12-22(25)26/h13-14,16,23H,3-12,15,17H2,1-2H3,(H,25,26)
InChIKeyIVNYAIMBPCFNBM-UHFFFAOYSA-N
XLogP5.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.27
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-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
1-[4-(butylaminomethyl)phenyl]octan-1-one
CID 142267372
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
5-(4-hydroxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264606
3-[(4-nonanoylphenyl)methylamino]propylphosphonic acid
CID 10172513
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
6-[(4-methoxycarbonylphenyl)methylamino]hexanoic acid
CID 82364295
13-(hexylamino)tridecanoic acid
CID 21488721
12-(pentylamino)dodecanoic acid
CID 57245176
6-(hentetracontylamino)hexanoic acid
CID 146291055

Frequently Asked Questions

What is the IUPAC name of 4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid (CID 10215614) is 4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid is CCCCCCCCCC(=O)c1ccc(CNCCCC(=O)O)cc1C.
What is the InChIKey of 4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid?
The InChIKey is IVNYAIMBPCFNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-3-4-5-6-7-8-9-11-21(24)20-14-13-19(16-18(20)2)17-23-15-10-12-22(25)26/h13-14,16,23H,3-12,15,17H2,1-2H3,(H,25,26).
What are the key properties of 4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid?
4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid has a molecular weight of 361.53 g/mol, XLogP of 5.27, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 10215614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).