methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride

C17H26ClNO2 — CID 67386483

IUPACmethyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride
SMILESCOC(=O)CC1CCC(c2ccccc2)(N(C)C)CC1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-18(2)17(15-7-5-4-6-8-15)11-9-14(10-12-17)13-16(19)20-3;/h4-8,14H,9-13H2,1-3H3;1H
InChIKeyKXAVTKXQYDXTCT-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride

methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride (PubChem CID 67386483) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride
PubChem CID67386483
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Namemethyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride
SMILESCOC(=O)CC1CCC(c2ccccc2)(N(C)C)CC1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-18(2)17(15-7-5-4-6-8-15)11-9-14(10-12-17)13-16(19)20-3;/h4-8,14H,9-13H2,1-3H3;1H
InChIKeyKXAVTKXQYDXTCT-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride
CID 162048374
2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(3-phenylpropyl)acetamide;hydrochloride
CID 11517237
1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;hydrochloride
CID 68895646
4-(dimethylamino)-4-phenylcyclohexane-1-carboxamide
CID 21082136
methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate
CID 100982423
2-[4-(dimethylamino)-4-pyridin-2-ylcyclohexyl]acetic acid
CID 67386533
4-N-cyclooctyl-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride
CID 69337826
2-chloro-2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;hydrate
CID 68614511
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 90969466
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
methyl 2-spiro[5.5]undecan-3-ylacetate
CID 118404685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride (CID 67386483) is methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride is COC(=O)CC1CCC(c2ccccc2)(N(C)C)CC1.Cl.
What is the InChIKey of methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride?
The InChIKey is KXAVTKXQYDXTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH/c1-18(2)17(15-7-5-4-6-8-15)11-9-14(10-12-17)13-16(19)20-3;/h4-8,14H,9-13H2,1-3H3;1H.
What are the key properties of methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride?
methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride has a molecular weight of 311.85 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylamino)-4-phenylcyclohexyl]acetate;hydrochloride is sourced from PubChem (CID 67386483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).