2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

C16H20N2O3 — CID 81112176

IUPAC2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCc1ccc(C#CCO)c(C(=O)NCC(=O)NC(C)C)c1
InChIInChI=1S/C16H20N2O3/c1-11(2)18-15(20)10-17-16(21)14-9-12(3)6-7-13(14)5-4-8-19/h6-7,9,11,19H,8,10H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyQASAJSPEPHKLCZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.59
Rot. Bonds4

About 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 81112176) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
PubChem CID81112176
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCc1ccc(C#CCO)c(C(=O)NCC(=O)NC(C)C)c1
InChIInChI=1S/C16H20N2O3/c1-11(2)18-15(20)10-17-16(21)14-9-12(3)6-7-13(14)5-4-8-19/h6-7,9,11,19H,8,10H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyQASAJSPEPHKLCZ-UHFFFAOYSA-N
XLogP0.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299876
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111472
2-methoxy-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301929
N-(2-cyclopentylethyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111235
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81111473
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea
CID 82766205
2-(4-hydroxybut-1-ynyl)-5-methyl-N-(3-methylbutyl)benzamide
CID 81112469
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide
CID 107589604
2-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-5-methylbenzamide
CID 81112972
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106376081
N-[2-(furan-2-yl)ethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112689

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (CID 81112176) is 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is Cc1ccc(C#CCO)c(C(=O)NCC(=O)NC(C)C)c1.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is QASAJSPEPHKLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)18-15(20)10-17-16(21)14-9-12(3)6-7-13(14)5-4-8-19/h6-7,9,11,19H,8,10H2,1-3H3,(H,17,21)(H,18,20).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 288.35 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 81112176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).