[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride

C24H38ClNO4 — CID 636417

IUPAC[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride
SMILESCCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl.O
InChIInChI=1S/C24H35NO3.ClH.H2O/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21;;/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3;1H;1H2
InChIKeyFERSVTRMSSXKOL-UHFFFAOYSA-N
MW440.02 g/mol
LogP3.72
Rot. Bonds7

About [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride

[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride (PubChem CID 636417) has the molecular formula C24H38ClNO4 and a molecular weight of 440.02 g/mol. Its IUPAC name is [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride.

Molecular Properties

Compound Name[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride
PubChem CID636417
Molecular FormulaC24H38ClNO4
Molecular Weight440.02 g/mol
Exact Mass439.25
IUPAC Name[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride
SMILESCCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl.O
InChIInChI=1S/C24H35NO3.ClH.H2O/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21;;/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3;1H;1H2
InChIKeyFERSVTRMSSXKOL-UHFFFAOYSA-N
XLogP3.72
TPSA81.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.02
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 14985794
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride
CID 19817175
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
azane;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69112346
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;ethanol
CID 22348527
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 169445197
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;2-N,2-N,4-N,4-N-tetraethyl-6-hydrazinyl-1,3,5-triazine-2,4-diamine
CID 70976674
1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride
CID 53350693
cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane
CID 142945990
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride?
The IUPAC name of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride (CID 636417) is [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride.
What is the SMILES notation for [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride?
The canonical SMILES for [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride is CCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl.O.
What is the InChIKey of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride?
The InChIKey is FERSVTRMSSXKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3.ClH.H2O/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21;;/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3;1H;1H2.
What are the key properties of [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride?
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride has a molecular weight of 440.02 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride is sourced from PubChem (CID 636417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).