3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide

C17H21NO3 — CID 60815763

IUPAC3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide
SMILESCN(C(=O)c1cccc(C#CCCO)c1)C1CCOCC1
InChIInChI=1S/C17H21NO3/c1-18(16-8-11-21-12-9-16)17(20)15-7-4-6-14(13-15)5-2-3-10-19/h4,6-7,13,16,19H,3,8-12H2,1H3
InChIKeyRGOXURKFXMHYRM-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.67
Rot. Bonds3

About 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide

3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide (PubChem CID 60815763) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide
PubChem CID60815763
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide
SMILESCN(C(=O)c1cccc(C#CCCO)c1)C1CCOCC1
InChIInChI=1S/C17H21NO3/c1-18(16-8-11-21-12-9-16)17(20)15-7-4-6-14(13-15)5-2-3-10-19/h4,6-7,13,16,19H,3,8-12H2,1H3
InChIKeyRGOXURKFXMHYRM-UHFFFAOYSA-N
XLogP1.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82748470
3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729494
3-(3-aminoprop-1-ynyl)-N-cyclohexyl-N-methylbenzamide
CID 60820921
3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide
CID 115999931
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)thiophene-2-carboxamide
CID 61074743
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63698811
N-cyclopentyl-3-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 115999986
3-(2-aminoethyl)-N-methyl-N-(oxan-4-yl)benzamide
CID 62591913
3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107203178
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729493
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61433728

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide (CID 60815763) is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide is CN(C(=O)c1cccc(C#CCCO)c1)C1CCOCC1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide?
The InChIKey is RGOXURKFXMHYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-18(16-8-11-21-12-9-16)17(20)15-7-4-6-14(13-15)5-2-3-10-19/h4,6-7,13,16,19H,3,8-12H2,1H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide?
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide has a molecular weight of 287.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 60815763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).