3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide

C15H19NO3 — CID 104764817

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide
SMILESCC(C)OCCNC(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C15H19NO3/c1-12(2)19-10-8-16-15(18)14-7-3-5-13(11-14)6-4-9-17/h3,5,7,11-12,17H,8-10H2,1-2H3,(H,16,18)
InChIKeyVEJFKAAYFRXIIZ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.19
Rot. Bonds5

About 3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide

3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide (PubChem CID 104764817) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide
PubChem CID104764817
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide
SMILESCC(C)OCCNC(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C15H19NO3/c1-12(2)19-10-8-16-15(18)14-7-3-5-13(11-14)6-4-9-17/h3,5,7,11-12,17H,8-10H2,1-2H3,(H,16,18)
InChIKeyVEJFKAAYFRXIIZ-UHFFFAOYSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203353
N-(3-ethoxypropyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816695
N-[2-[cyclopropyl(methyl)amino]ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 62978206
3-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64687881
methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 60816558
3-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982421
3-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62640695
3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 106279785
3-(3-hydroxyprop-1-ynyl)-N-(3-methoxyphenyl)benzamide
CID 60815302
5-(3-aminoprop-1-ynyl)-N-(2-propan-2-yloxyethyl)pyridine-3-carboxamide
CID 104764922
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 106042063

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide (CID 104764817) is 3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide is CC(C)OCCNC(=O)c1cccc(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide?
The InChIKey is VEJFKAAYFRXIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(2)19-10-8-16-15(18)14-7-3-5-13(11-14)6-4-9-17/h3,5,7,11-12,17H,8-10H2,1-2H3,(H,16,18).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide?
3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide has a molecular weight of 261.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide is sourced from PubChem (CID 104764817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).