N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide

C17H23NO3 — CID 111479961

IUPACN-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)NCC(C)(C)CC(C)O)cc1
InChIInChI=1S/C17H23NO3/c1-5-10-21-15-8-6-14(7-9-15)16(20)18-12-17(3,4)11-13(2)19/h1,6-9,13,19H,10-12H2,2-4H3,(H,18,20)
InChIKeyWOWCSJWHKUOMRI-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.23
Rot. Bonds7

About N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide

N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide (PubChem CID 111479961) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide
PubChem CID111479961
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)NCC(C)(C)CC(C)O)cc1
InChIInChI=1S/C17H23NO3/c1-5-10-21-15-8-6-14(7-9-15)16(20)18-12-17(3,4)11-13(2)19/h1,6-9,13,19H,10-12H2,2-4H3,(H,18,20)
InChIKeyWOWCSJWHKUOMRI-UHFFFAOYSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.23
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

4-N-(4-hydroxy-2,2-dimethylpentyl)benzene-1,4-dicarboxamide
CID 111520130
N-(4-hydroxy-2,2-dimethylpentyl)-4-(pyridin-2-ylmethoxy)benzamide
CID 111480307
N-(4-hydroxy-2,2-dimethylpentyl)-4-phenylbenzamide
CID 111480227
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-prop-2-ynoxybenzamide
CID 111477067
6-ethylsulfanyl-N-(4-hydroxy-2,2-dimethylpentyl)pyridine-3-carboxamide
CID 111480193
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
2-(4-fluorophenoxy)-N-(4-hydroxy-2,2-dimethylpentyl)acetamide
CID 111479721
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111480687
6-(azepan-1-yl)-N-(4-hydroxy-2,2-dimethylpentyl)pyridine-3-carboxamide
CID 111480160
5-cyano-N-(4-hydroxy-2,2-dimethylpentyl)pyridine-2-carboxamide
CID 111480323
N-(4-hydroxy-2,2-dimethylpentyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 111480504
N-(4-hydroxy-2,2-dimethylpentyl)quinoline-6-carboxamide
CID 111480649

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide (CID 111479961) is N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide is C#CCOc1ccc(C(=O)NCC(C)(C)CC(C)O)cc1.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide?
The InChIKey is WOWCSJWHKUOMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-10-21-15-8-6-14(7-9-15)16(20)18-12-17(3,4)11-13(2)19/h1,6-9,13,19H,10-12H2,2-4H3,(H,18,20).
What are the key properties of N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide?
N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide has a molecular weight of 289.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylpentyl)-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 111479961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).