prop-2-ynyl 2-(diethylcarbamoyl)benzoate

C15H17NO3 — CID 534121

IUPACprop-2-ynyl 2-(diethylcarbamoyl)benzoate
SMILESC#CCOC(=O)c1ccccc1C(=O)N(CC)CC
InChIInChI=1S/C15H17NO3/c1-4-11-19-15(18)13-10-8-7-9-12(13)14(17)16(5-2)6-3/h1,7-10H,5-6,11H2,2-3H3
InChIKeyCQAKKCMGIBYDKI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.96
Rot. Bonds5

About prop-2-ynyl 2-(diethylcarbamoyl)benzoate

prop-2-ynyl 2-(diethylcarbamoyl)benzoate (PubChem CID 534121) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is prop-2-ynyl 2-(diethylcarbamoyl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(diethylcarbamoyl)benzoate
PubChem CID534121
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameprop-2-ynyl 2-(diethylcarbamoyl)benzoate
SMILESC#CCOC(=O)c1ccccc1C(=O)N(CC)CC
InChIInChI=1S/C15H17NO3/c1-4-11-19-15(18)13-10-8-7-9-12(13)14(17)16(5-2)6-3/h1,7-10H,5-6,11H2,2-3H3
InChIKeyCQAKKCMGIBYDKI-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, o-(morpholinocarbonyl)-
CID 52295
benzoic acid, 2-((octadecylamino)carbonyl)-, monosodium salt
CID 23662562
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 4832206
MS-2764
CID 3796131
O-(Piperidinocarbonyl)-benzoic acid
CID 30108
2-((Bis(1-methylethyl)amino)carbonyl)benzoic acid
CID 209756
Phthalamic acid, N,N-dimethyl-, methyl ester
CID 213517
2-(Dimethylcarbamoyl)benzoic acid
CID 348589
2-(((2-Ethylhexyl)methylamino)carbonyl)benzoic acid
CID 15800895
Benzoic acid, 2-[(dioctadecylamino)carbonyl]-
CID 12011835
Dimethyl 2,2'-(1,7-dioxa-4,10-diazacyclododecane-4,10-dicarbonyl)dibenzoate
CID 1121702
[2-Oxo-2-(propylamino)ethyl] 2-[cyclohexyl(methyl)carbamoyl]benzoate
CID 2510258

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(diethylcarbamoyl)benzoate?
The IUPAC name of prop-2-ynyl 2-(diethylcarbamoyl)benzoate (CID 534121) is prop-2-ynyl 2-(diethylcarbamoyl)benzoate.
What is the SMILES notation for prop-2-ynyl 2-(diethylcarbamoyl)benzoate?
The canonical SMILES for prop-2-ynyl 2-(diethylcarbamoyl)benzoate is C#CCOC(=O)c1ccccc1C(=O)N(CC)CC.
What is the InChIKey of prop-2-ynyl 2-(diethylcarbamoyl)benzoate?
The InChIKey is CQAKKCMGIBYDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-11-19-15(18)13-10-8-7-9-12(13)14(17)16(5-2)6-3/h1,7-10H,5-6,11H2,2-3H3.
What are the key properties of prop-2-ynyl 2-(diethylcarbamoyl)benzoate?
prop-2-ynyl 2-(diethylcarbamoyl)benzoate has a molecular weight of 259.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(diethylcarbamoyl)benzoate is sourced from PubChem (CID 534121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).