4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid

C16H23NO4 — CID 120684378

IUPAC4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
SMILESCC(C)OCCCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-12(2)21-11-3-4-15(18)17-10-9-13-5-7-14(8-6-13)16(19)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLNTUGVWNJODVDT-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.25
Rot. Bonds9

About 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid

4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid (PubChem CID 120684378) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
PubChem CID120684378
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
SMILESCC(C)OCCCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-12(2)21-11-3-4-15(18)17-10-9-13-5-7-14(8-6-13)16(19)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLNTUGVWNJODVDT-UHFFFAOYSA-N
XLogP2.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
CID 75415241
4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid
CID 119168616
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
5-(4-propan-2-yloxybutanoylamino)pentanoic acid
CID 120687441
4-hydroxy-N-[2-(4-propan-2-ylphenyl)ethyl]butanamide
CID 94689915
4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
CID 119168661
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
N-[4-(methylamino)butyl]-4-propan-2-yloxybutanamide
CID 162749933
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid (CID 120684378) is 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid is CC(C)OCCCC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid?
The InChIKey is LNTUGVWNJODVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)21-11-3-4-15(18)17-10-9-13-5-7-14(8-6-13)16(19)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid?
4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid is sourced from PubChem (CID 120684378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).