2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid

C24H31NO3 — CID 68688439

IUPAC2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid
SMILESCCC(CC)C(=O)Nc1ccccc1CCCCCc1ccccc1C(=O)O
InChIInChI=1S/C24H31NO3/c1-3-18(4-2)23(26)25-22-17-11-9-15-20(22)14-7-5-6-12-19-13-8-10-16-21(19)24(27)28/h8-11,13,15-18H,3-7,12,14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyAWYIMIORVAVXQX-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.72
Rot. Bonds11

About 2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid

2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid (PubChem CID 68688439) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid
PubChem CID68688439
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid
SMILESCCC(CC)C(=O)Nc1ccccc1CCCCCc1ccccc1C(=O)O
InChIInChI=1S/C24H31NO3/c1-3-18(4-2)23(26)25-22-17-11-9-15-20(22)14-7-5-6-12-19-13-8-10-16-21(19)24(27)28/h8-11,13,15-18H,3-7,12,14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyAWYIMIORVAVXQX-UHFFFAOYSA-N
XLogP5.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.72
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

2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid
CID 11702879
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-(2-hexadecylicosanoylamino)benzoic acid
CID 70149182
2-(6-methylheptyl)benzoic acid
CID 23133407
(2-heptadecylphenyl)carbamic acid
CID 71374202
2-(2-ethylbutanoylamino)benzamide
CID 1214109
azane;2-butylbenzoic acid
CID 174819524
2-(5-methylhexyl)benzoic acid
CID 122392323
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid?
The IUPAC name of 2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid (CID 68688439) is 2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid.
What is the SMILES notation for 2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid?
The canonical SMILES for 2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid is CCC(CC)C(=O)Nc1ccccc1CCCCCc1ccccc1C(=O)O.
What is the InChIKey of 2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid?
The InChIKey is AWYIMIORVAVXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-3-18(4-2)23(26)25-22-17-11-9-15-20(22)14-7-5-6-12-19-13-8-10-16-21(19)24(27)28/h8-11,13,15-18H,3-7,12,14H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid?
2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid has a molecular weight of 381.52 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid is sourced from PubChem (CID 68688439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).