2-[3-(hexanoylamino)phenyl]acetic acid

C14H19NO3 — CID 65345952

IUPAC2-[3-(hexanoylamino)phenyl]acetic acid
SMILESCCCCCC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-2-3-4-8-13(16)15-12-7-5-6-11(9-12)10-14(17)18/h5-7,9H,2-4,8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyKLPDWAPBJGZVEE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.83
Rot. Bonds7

About 2-[3-(hexanoylamino)phenyl]acetic acid

2-[3-(hexanoylamino)phenyl]acetic acid (PubChem CID 65345952) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[3-(hexanoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(hexanoylamino)phenyl]acetic acid
PubChem CID65345952
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[3-(hexanoylamino)phenyl]acetic acid
SMILESCCCCCC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-2-3-4-8-13(16)15-12-7-5-6-11(9-12)10-14(17)18/h5-7,9H,2-4,8,10H2,1H3,(H,15,16)(H,17,18)
InChIKeyKLPDWAPBJGZVEE-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
2-[3-[[5-(ethylamino)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351665
N-(3-ethylphenyl)decanamide
CID 4053743
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid
CID 66690979
2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
CID 120688421
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
N-[3-[(2-bromoacetyl)amino]phenyl]hexanamide
CID 46736711

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hexanoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(hexanoylamino)phenyl]acetic acid (CID 65345952) is 2-[3-(hexanoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(hexanoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(hexanoylamino)phenyl]acetic acid is CCCCCC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(hexanoylamino)phenyl]acetic acid?
The InChIKey is KLPDWAPBJGZVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-3-4-8-13(16)15-12-7-5-6-11(9-12)10-14(17)18/h5-7,9H,2-4,8,10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(hexanoylamino)phenyl]acetic acid?
2-[3-(hexanoylamino)phenyl]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hexanoylamino)phenyl]acetic acid is sourced from PubChem (CID 65345952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).