2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide

C17H23NO3 — CID 81111473

IUPAC2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
SMILESCOCC(NC(=O)c1cc(C)ccc1C#CCO)C(C)C
InChIInChI=1S/C17H23NO3/c1-12(2)16(11-21-4)18-17(20)15-10-13(3)7-8-14(15)6-5-9-19/h7-8,10,12,16,19H,9,11H2,1-4H3,(H,18,20)
InChIKeyNCUWNUHVJXLWAN-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.74
Rot. Bonds5

About 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide

2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide (PubChem CID 81111473) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
PubChem CID81111473
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
SMILESCOCC(NC(=O)c1cc(C)ccc1C#CCO)C(C)C
InChIInChI=1S/C17H23NO3/c1-12(2)16(11-21-4)18-17(20)15-10-13(3)7-8-14(15)6-5-9-19/h7-8,10,12,16,19H,9,11H2,1-4H3,(H,18,20)
InChIKeyNCUWNUHVJXLWAN-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 81112176
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
CID 81111937
2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide
CID 81112112
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111472
N-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111802
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-pyrimidin-5-ylbenzamide
CID 107589604
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)benzamide
CID 54922036
methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 81112947
N-(2-chlorophenyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111785
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81112599
3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide
CID 81476031

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide (CID 81111473) is 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide is COCC(NC(=O)c1cc(C)ccc1C#CCO)C(C)C.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide?
The InChIKey is NCUWNUHVJXLWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)16(11-21-4)18-17(20)15-10-13(3)7-8-14(15)6-5-9-19/h7-8,10,12,16,19H,9,11H2,1-4H3,(H,18,20).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide?
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide has a molecular weight of 289.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide is sourced from PubChem (CID 81111473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).