3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide

C17H21NO3 — CID 115999931

IUPAC3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide
SMILESCc1cc(C#CCO)cc(C(=O)N(C)C2CCOCC2)c1
InChIInChI=1S/C17H21NO3/c1-13-10-14(4-3-7-19)12-15(11-13)17(20)18(2)16-5-8-21-9-6-16/h10-12,16,19H,5-9H2,1-2H3
InChIKeyAFXVEXIQJHUDDS-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.59
Rot. Bonds2

About 3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide

3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide (PubChem CID 115999931) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide
PubChem CID115999931
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide
SMILESCc1cc(C#CCO)cc(C(=O)N(C)C2CCOCC2)c1
InChIInChI=1S/C17H21NO3/c1-13-10-14(4-3-7-19)12-15(11-13)17(20)18(2)16-5-8-21-9-6-16/h10-12,16,19H,5-9H2,1-2H3
InChIKeyAFXVEXIQJHUDDS-UHFFFAOYSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.59
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

N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 64590941
4-(3,5-Dimethylbenzoyl)morpholine
CID 912531
Ethyl 1-(3-methylbenzoyl)piperidine-4-carboxylate
CID 779630
N-ethyl-N-(2-hydroxyethyl)-3-methylbenzamide
CID 39241640
2-Methyl-4-[3-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)phenyl]-2-butanol
CID 70742399
1-{4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921221
1-Ethyl-4-(3-methylbenzoyl)-9-oxa-1,4-diazaspiro[5.5]undecan-2-one
CID 91923493
N-(1-Benzoylpiperidin-4-YL)-N-(oxan-4-YL)acetamide
CID 91916295
Ethyl 1-[(3-methylphenyl)carbonyl]piperidine-3-carboxylate
CID 2904061
(2,6-Dimethylpiperidin-1-yl)(3-methylphenyl)methanone
CID 2839237
1-Benzoyl-2,5-dimethylpiperidin-4-ol
CID 3110001
Cambridge id 5936300
CID 3129815

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide (CID 115999931) is 3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide is Cc1cc(C#CCO)cc(C(=O)N(C)C2CCOCC2)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide?
The InChIKey is AFXVEXIQJHUDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-10-14(4-3-7-19)12-15(11-13)17(20)18(2)16-5-8-21-9-6-16/h10-12,16,19H,5-9H2,1-2H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide?
3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide has a molecular weight of 287.36 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 115999931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).