2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid

C13H17NO4 — CID 50877579

IUPAC2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid
SMILESCCN(CCCO)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-2-14(8-5-9-15)12(16)10-6-3-4-7-11(10)13(17)18/h3-4,6-7,15H,2,5,8-9H2,1H3,(H,17,18)
InChIKeyAHCWWIACCWISOZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.23
Rot. Bonds6

About 2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid

2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid (PubChem CID 50877579) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid
PubChem CID50877579
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid
SMILESCCN(CCCO)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-2-14(8-5-9-15)12(16)10-6-3-4-7-11(10)13(17)18/h3-4,6-7,15H,2,5,8-9H2,1H3,(H,17,18)
InChIKeyAHCWWIACCWISOZ-UHFFFAOYSA-N
XLogP1.23
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60662044
2-chloro-N-ethyl-N-(3-hydroxypropyl)benzamide
CID 115771499
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991
2-tert-butyl-N-ethyl-N-(3-hydroxypropyl)benzamide
CID 115772103
N-ethyl-2,6-dihydroxy-N-(3-hydroxypropyl)benzamide
CID 107689617
N-ethyl-N-(3-hydroxypropyl)-1-benzothiophene-3-carboxamide
CID 115771813
2-amino-N-ethyl-N-(3-hydroxypropyl)-3-methoxybenzamide
CID 113468548
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666
2-[cyclobutylmethyl(ethyl)carbamoyl]benzoic acid
CID 107397528
1-amino-N-ethyl-N-(3-hydroxypropyl)isoquinoline-4-carboxamide
CID 106772800
2-[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]benzoic acid
CID 60662164
2-bromo-N-butyl-N-ethylbenzamide
CID 2164030

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid (CID 50877579) is 2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid is CCN(CCCO)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid?
The InChIKey is AHCWWIACCWISOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-14(8-5-9-15)12(16)10-6-3-4-7-11(10)13(17)18/h3-4,6-7,15H,2,5,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid?
2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(3-hydroxypropyl)carbamoyl]benzoic acid is sourced from PubChem (CID 50877579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).