2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid

C16H23NO4 — CID 60949991

IUPAC2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
SMILESCCCCCCN(CCO)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-4-7-10-17(11-12-18)15(19)13-8-5-6-9-14(13)16(20)21/h5-6,8-9,18H,2-4,7,10-12H2,1H3,(H,20,21)
InChIKeyZPXLWOFIYSIQRC-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.40
Rot. Bonds9

About 2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid

2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid (PubChem CID 60949991) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
PubChem CID60949991
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
SMILESCCCCCCN(CCO)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-4-7-10-17(11-12-18)15(19)13-8-5-6-9-14(13)16(20)21/h5-6,8-9,18H,2-4,7,10-12H2,1H3,(H,20,21)
InChIKeyZPXLWOFIYSIQRC-UHFFFAOYSA-N
XLogP2.40
TPSA77.84 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 ≤ 52.40
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

N-hexyl-N-(2-hydroxyethyl)benzamide
CID 61215400
2-[ethyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60662044
2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid
CID 50877579
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
decane;phthalic acid
CID 158763790
N-heptyl-N-(3-hydroxypropyl)-2-iodobenzamide
CID 61400671
2-bromo-N-hexyl-N-(2-hydroxyethyl)-3-methylbenzamide
CID 103853368
2-methyl-N,N-dipentylbenzamide
CID 4576290
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
decyl 2-(diheptylcarbamoyl)benzoate
CID 6424176
2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate
CID 6424181
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036

Frequently Asked Questions

What is the IUPAC name of 2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid (CID 60949991) is 2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid is CCCCCCN(CCO)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid?
The InChIKey is ZPXLWOFIYSIQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-7-10-17(11-12-18)15(19)13-8-5-6-9-14(13)16(20)21/h5-6,8-9,18H,2-4,7,10-12H2,1H3,(H,20,21).
What are the key properties of 2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid?
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid is sourced from PubChem (CID 60949991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).