2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride

C21H31ClN2O2 — CID 19775509

IUPAC2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride
SMILESCC(C)NCC#CCNC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
InChIInChI=1S/C21H30N2O2.ClH/c1-17(2)22-15-9-10-16-23-20(24)21(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;/h3,5-6,11-12,17,19,22,25H,4,7-8,13-16H2,1-2H3,(H,23,24);1H
InChIKeyBXPMWEPZKWWKPC-UHFFFAOYSA-N
MW378.94 g/mol
LogP2.99
Rot. Bonds6

About 2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride

2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride (PubChem CID 19775509) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride
PubChem CID19775509
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride
SMILESCC(C)NCC#CCNC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
InChIInChI=1S/C21H30N2O2.ClH/c1-17(2)22-15-9-10-16-23-20(24)21(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;/h3,5-6,11-12,17,19,22,25H,4,7-8,13-16H2,1-2H3,(H,23,24);1H
InChIKeyBXPMWEPZKWWKPC-UHFFFAOYSA-N
XLogP2.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-2-hydroxy-2-phenyl-N-(4-piperidin-1-ylbut-2-ynyl)acetamide
CID 15023468
2-cyclohexyl-2-hydroxy-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-2-phenylacetamide
CID 14931307
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-cyclohexyl-2-hydroxy-2-phenylacetamide;hydrochloride
CID 11689131
(2S)-2-cyclopentyl-2-hydroxy-2-phenyl-N-[(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]acetamide
CID 69309723
2-cyclopentyl-2-hydroxy-2-phenylacetohydrazide
CID 71945316
(2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride
CID 11653500
1-cyclohexyl-1-hydroxy-7-(methylamino)-1-phenylhept-5-yn-2-one
CID 15105857
2-cyclopentyl-2-hydroxy-2-phenyl-N-[2-(2-propan-2-ylimidazol-1-yl)ethyl]acetamide
CID 24754089
2-cyclohexyl-2-hydroxy-N-[[3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 10430882
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
N-[(3-benzhydryl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 11179117
7-(tert-butylamino)-1-cyclohexyl-1-hydroxy-1-phenylhept-5-yn-2-one
CID 19817213

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride?
The IUPAC name of 2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride (CID 19775509) is 2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride.
What is the SMILES notation for 2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride?
The canonical SMILES for 2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride is CC(C)NCC#CCNC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl.
What is the InChIKey of 2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride?
The InChIKey is BXPMWEPZKWWKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.ClH/c1-17(2)22-15-9-10-16-23-20(24)21(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;/h3,5-6,11-12,17,19,22,25H,4,7-8,13-16H2,1-2H3,(H,23,24);1H.
What are the key properties of 2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride?
2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride has a molecular weight of 378.94 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride is sourced from PubChem (CID 19775509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).