2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid

C20H23NO4 — CID 11702879

IUPAC2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid
SMILESO=C(CO)Nc1ccccc1CCCCCc1ccccc1C(=O)O
InChIInChI=1S/C20H23NO4/c22-14-19(23)21-18-13-7-5-11-16(18)10-3-1-2-8-15-9-4-6-12-17(15)20(24)25/h4-7,9,11-13,22H,1-3,8,10,14H2,(H,21,23)(H,24,25)
InChIKeyYXAXNDXHCACNAB-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.27
Rot. Bonds9

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

2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid (PubChem CID 11702879) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid
PubChem CID11702879
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid
SMILESO=C(CO)Nc1ccccc1CCCCCc1ccccc1C(=O)O
InChIInChI=1S/C20H23NO4/c22-14-19(23)21-18-13-7-5-11-16(18)10-3-1-2-8-15-9-4-6-12-17(15)20(24)25/h4-7,9,11-13,22H,1-3,8,10,14H2,(H,21,23)(H,24,25)
InChIKeyYXAXNDXHCACNAB-UHFFFAOYSA-N
XLogP3.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.27
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

2-[5-[2-(2-ethylbutanoylamino)phenyl]pentyl]benzoic acid
CID 68688439
2-hydroxy-N-[2-(3-methoxypropyl)phenyl]acetamide
CID 70333510
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-(6-methylheptyl)benzoic acid
CID 23133407
(2-heptadecylphenyl)carbamic acid
CID 71374202
2-(3-fluoropropyl)benzoic acid
CID 83856062
2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid
CID 68691951
N-[2-(4-hydroxybutyl)phenyl]acetamide
CID 105460610
azane;2-butylbenzoic acid
CID 174819524

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid?
The IUPAC name of 2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid (CID 11702879) is 2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid.
What is the SMILES notation for 2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid?
The canonical SMILES for 2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid is O=C(CO)Nc1ccccc1CCCCCc1ccccc1C(=O)O.
What is the InChIKey of 2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid?
The InChIKey is YXAXNDXHCACNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-14-19(23)21-18-13-7-5-11-16(18)10-3-1-2-8-15-9-4-6-12-17(15)20(24)25/h4-7,9,11-13,22H,1-3,8,10,14H2,(H,21,23)(H,24,25).
What are the key properties of 2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid?
2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(2-hydroxyacetyl)amino]phenyl]pentyl]benzoic acid is sourced from PubChem (CID 11702879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).