2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid

C16H21NO4 — CID 102860796

IUPAC2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccccc1CC(=O)N(CCCO)C1CCC1
InChIInChI=1S/C16H21NO4/c18-10-4-9-17(13-6-3-7-13)15(19)11-12-5-1-2-8-14(12)16(20)21/h1-2,5,8,13,18H,3-4,6-7,9-11H2,(H,20,21)
InChIKeyPOHNNVKVNPQNDL-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.69
Rot. Bonds7

About 2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid

2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid (PubChem CID 102860796) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid
PubChem CID102860796
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccccc1CC(=O)N(CCCO)C1CCC1
InChIInChI=1S/C16H21NO4/c18-10-4-9-17(13-6-3-7-13)15(19)11-12-5-1-2-8-14(12)16(20)21/h1-2,5,8,13,18H,3-4,6-7,9-11H2,(H,20,21)
InChIKeyPOHNNVKVNPQNDL-UHFFFAOYSA-N
XLogP1.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-cyanoethyl(cyclopropyl)amino]-2-oxoethyl]benzoic acid
CID 104601447
2-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]benzoic acid
CID 112568608
N-cyclopentyl-N-(2-hydroxyethyl)-2-(2-methylphenyl)acetamide
CID 54994021
2-(4-chlorophenyl)-N-cyclobutyl-N-(3-hydroxypropyl)acetamide
CID 102866603
(2S)-2-amino-N-cyclobutyl-N-(3-hydroxypropyl)-2-phenylacetamide
CID 102861821
1-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 102866003
N-cyclobutyl-N-(3-hydroxypropyl)-2-methylsulfanylbenzamide
CID 102866356
2-[cyclobutyl(2-hydroxyethyl)amino]benzoic acid
CID 102863255
2-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-2-phenylacetamide
CID 102861176
N-cyclobutyl-N-(3-hydroxypropyl)-2-phenylcyclopropane-1-carboxamide
CID 102866442
N-cyclobutyl-N-(3-hydroxypropyl)-2-phenylpropanamide
CID 102978246
2-[cyclobutyl(3-hydroxypropyl)amino]pyridine-3-carboxylic acid
CID 102863145

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid (CID 102860796) is 2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid is O=C(O)c1ccccc1CC(=O)N(CCCO)C1CCC1.
What is the InChIKey of 2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is POHNNVKVNPQNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-10-4-9-17(13-6-3-7-13)15(19)11-12-5-1-2-8-14(12)16(20)21/h1-2,5,8,13,18H,3-4,6-7,9-11H2,(H,20,21).
What are the key properties of 2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid?
2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclobutyl(3-hydroxypropyl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 102860796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).