4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride

C21H30ClNO — CID 2915878

IUPAC4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
SMILESCl.OC(C#CCN1CCCCCC1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C21H29NO.ClH/c23-21(20-13-6-7-14-20,19-11-4-3-5-12-19)15-10-18-22-16-8-1-2-9-17-22;/h3-5,11-12,20,23H,1-2,6-9,13-14,16-18H2;1H
InChIKeyMPHADMRKYQQTJM-UHFFFAOYSA-N
MW347.93 g/mol
LogP4.37
Rot. Bonds3

About 4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride

4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride (PubChem CID 2915878) has the molecular formula C21H30ClNO and a molecular weight of 347.93 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
PubChem CID2915878
Molecular FormulaC21H30ClNO
Molecular Weight347.93 g/mol
Exact Mass347.20
IUPAC Name4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
SMILESCl.OC(C#CCN1CCCCCC1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C21H29NO.ClH/c23-21(20-13-6-7-14-20,19-11-4-3-5-12-19)15-10-18-22-16-8-1-2-9-17-22;/h3-5,11-12,20,23H,1-2,6-9,13-14,16-18H2;1H
InChIKeyMPHADMRKYQQTJM-UHFFFAOYSA-N
XLogP4.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.93
LogP ≤ 54.37
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

1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 24837075
(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 4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride?
The IUPAC name of 4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride (CID 2915878) is 4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride.
What is the SMILES notation for 4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride?
The canonical SMILES for 4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride is Cl.OC(C#CCN1CCCCCC1)(c1ccccc1)C1CCCC1.
What is the InChIKey of 4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride?
The InChIKey is MPHADMRKYQQTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO.ClH/c23-21(20-13-6-7-14-20,19-11-4-3-5-12-19)15-10-18-22-16-8-1-2-9-17-22;/h3-5,11-12,20,23H,1-2,6-9,13-14,16-18H2;1H.
What are the key properties of 4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride?
4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride has a molecular weight of 347.93 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride is sourced from PubChem (CID 2915878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).