N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide

C17H23NO3 — CID 64598050

IUPACN-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)C(C)C)cc1C#CCO
InChIInChI=1S/C17H23NO3/c1-12(2)13(3)11-18-17(20)15-7-8-16(21-4)14(10-15)6-5-9-19/h7-8,10,12-13,19H,9,11H2,1-4H3,(H,18,20)
InChIKeyJGKQXRCQNWFCTB-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.06
Rot. Bonds5

About N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide

N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide (PubChem CID 64598050) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
PubChem CID64598050
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)C(C)C)cc1C#CCO
InChIInChI=1S/C17H23NO3/c1-12(2)13(3)11-18-17(20)15-7-8-16(21-4)14(10-15)6-5-9-19/h7-8,10,12-13,19H,9,11H2,1-4H3,(H,18,20)
InChIKeyJGKQXRCQNWFCTB-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 63960550
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244733
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyrimidin-2-ylbenzamide
CID 61034335
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406620
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
5-(2,3-dimethylbutylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65398816
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(thiolan-2-ylmethyl)benzamide
CID 80584078
N,N-bis(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61233776
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxypropyl)benzamide
CID 102700170

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
The IUPAC name of N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide (CID 64598050) is N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide.
What is the SMILES notation for N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
The canonical SMILES for N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide is COc1ccc(C(=O)NCC(C)C(C)C)cc1C#CCO.
What is the InChIKey of N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
The InChIKey is JGKQXRCQNWFCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)13(3)11-18-17(20)15-7-8-16(21-4)14(10-15)6-5-9-19/h7-8,10,12-13,19H,9,11H2,1-4H3,(H,18,20).
What are the key properties of N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide?
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide has a molecular weight of 289.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide is sourced from PubChem (CID 64598050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).