1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol

C20H27NO — CID 24837075

IUPAC1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
SMILESOC(C#CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H27NO/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1,3-4,10-11,19,22H,2,5-8,12-13,15-17H2
InChIKeyZYRUVFBZWCCNRF-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.55
Rot. Bonds3

About 1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol

1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol (PubChem CID 24837075) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol.

Molecular Properties

Compound Name1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
PubChem CID24837075
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
SMILESOC(C#CCN1CCCC1)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H27NO/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1,3-4,10-11,19,22H,2,5-8,12-13,15-17H2
InChIKeyZYRUVFBZWCCNRF-UHFFFAOYSA-N
XLogP3.55
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
CID 2915878
(1R)-1-cyclopentyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 750153
1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-2-yn-1-ol
CID 2835413
1-cyclopropyl-4-morpholin-4-yl-1-phenylbut-2-yn-1-ol
CID 658760
1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-3-yn-1-ol
CID 2835415
1-cyclopentyl-1-phenylpent-2-yn-1-ol
CID 59644486
1-(4-cyclohexyl-4,5-diphenylpent-2-ynyl)piperidine
CID 91963143
1-[(4S)-4-cyclohexyl-4,5-diphenylpent-2-ynyl]piperidine
CID 97466130
2-cyclohexyl-2-hydroxy-2-phenyl-N-(4-piperidin-1-ylbut-2-ynyl)acetamide
CID 15023468
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
CID 3147113
(3S)-2-methyl-3-phenyl-6-piperidin-1-ylhex-4-yn-3-ol
CID 831838

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol?
The IUPAC name of 1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol (CID 24837075) is 1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol.
What is the SMILES notation for 1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol?
The canonical SMILES for 1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol is OC(C#CCN1CCCC1)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol?
The InChIKey is ZYRUVFBZWCCNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c22-20(18-10-3-1-4-11-18,19-12-5-2-6-13-19)14-9-17-21-15-7-8-16-21/h1,3-4,10-11,19,22H,2,5-8,12-13,15-17H2.
What are the key properties of 1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol?
1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol has a molecular weight of 297.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol is sourced from PubChem (CID 24837075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).