2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid

C15H17NO3 — CID 113431534

IUPAC2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid
SMILESC#CCN(CCC)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C15H17NO3/c1-3-9-16(10-4-2)14(17)11-12-7-5-6-8-13(12)15(18)19/h1,5-8H,4,9-11H2,2H3,(H,18,19)
InChIKeyBSDCWCBWQSOJMV-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.80
Rot. Bonds6

About 2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid

2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid (PubChem CID 113431534) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid
PubChem CID113431534
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid
SMILESC#CCN(CCC)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C15H17NO3/c1-3-9-16(10-4-2)14(17)11-12-7-5-6-8-13(12)15(18)19/h1,5-8H,4,9-11H2,2H3,(H,18,19)
InChIKeyBSDCWCBWQSOJMV-UHFFFAOYSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
CID 112568579
2-[2-(diethylamino)-2-oxoethyl]benzoic acid
CID 115923676
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
2-bromo-N-propyl-N-prop-2-ynylbenzamide
CID 78971034
N-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzamide
CID 78992297
N-ethyl-2-(2-methylphenyl)-N-prop-2-ynylacetamide
CID 78970730
2-(2-chlorophenyl)-N-ethyl-N-prop-2-ynylacetamide
CID 78970866
N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide
CID 80741251
2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
CID 80741246
2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 120690659
N-propyl-N-prop-2-ynyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 78970529
2,3-dimethyl-N-propyl-N-prop-2-ynylbenzamide
CID 78971123

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid (CID 113431534) is 2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid is C#CCN(CCC)C(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid?
The InChIKey is BSDCWCBWQSOJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-9-16(10-4-2)14(17)11-12-7-5-6-8-13(12)15(18)19/h1,5-8H,4,9-11H2,2H3,(H,18,19).
What are the key properties of 2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid?
2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 113431534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).