3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one

C36H46N2O2 — CID 58356732

IUPAC3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one
SMILESCN(C)C1(CCC(=O)c2cccc(OC3CCN(CC(c4ccccc4)c4ccccc4)CC3)c2)CCCCC1
InChIInChI=1S/C36H46N2O2/c1-37(2)36(22-10-5-11-23-36)24-19-35(39)31-17-12-18-33(27-31)40-32-20-25-38(26-21-32)28-34(29-13-6-3-7-14-29)30-15-8-4-9-16-30/h3-4,6-9,12-18,27,32,34H,5,10-11,19-26,28H2,1-2H3
InChIKeyJKHRWUKMEBZRSK-UHFFFAOYSA-N
MW538.78 g/mol
LogP7.59
Rot. Bonds11

About 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one

3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one (PubChem CID 58356732) has the molecular formula C36H46N2O2 and a molecular weight of 538.78 g/mol. Its IUPAC name is 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one.

Molecular Properties

Compound Name3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one
PubChem CID58356732
Molecular FormulaC36H46N2O2
Molecular Weight538.78 g/mol
Exact Mass538.36
IUPAC Name3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one
SMILESCN(C)C1(CCC(=O)c2cccc(OC3CCN(CC(c4ccccc4)c4ccccc4)CC3)c2)CCCCC1
InChIInChI=1S/C36H46N2O2/c1-37(2)36(22-10-5-11-23-36)24-19-35(39)31-17-12-18-33(27-31)40-32-20-25-38(26-21-32)28-34(29-13-6-3-7-14-29)30-15-8-4-9-16-30/h3-4,6-9,12-18,27,32,34H,5,10-11,19-26,28H2,1-2H3
InChIKeyJKHRWUKMEBZRSK-UHFFFAOYSA-N
XLogP7.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one with MolForge

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Related Compounds

4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one
CID 58356744
1-[3-[1-[2-(2-bicyclo[4.1.0]hepta-2,4-dienyl)-2-phenylethyl]piperidin-4-yl]oxyphenyl]-4-(2-methylpiperidin-1-yl)butan-1-one;ethane
CID 143530476
1-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-3-phenylpropan-1-one
CID 158871162
1-(3-cyclopropyloxyphenyl)propan-1-one
CID 114521082
4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one
CID 58356684
1-(3-cyclopropyloxyphenyl)-4-phenylbutan-1-one
CID 105134475
(3-cyclopropyloxyphenyl)-(1-ethoxycyclohexyl)methanone
CID 114521280
1-(3-cyclopropyloxyphenyl)-2-methylsulfanylethanone
CID 114521119
(3-cyclopropyloxyphenyl)-(1-methoxycycloheptyl)methanone
CID 114521285
2-[(3-cyclopentyloxybenzoyl)-methylamino]acetic acid
CID 119171827
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
cyclooctyl-(3-cyclopropyloxyphenyl)methanone
CID 114521228

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one?
The IUPAC name of 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one (CID 58356732) is 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one.
What is the SMILES notation for 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one?
The canonical SMILES for 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one is CN(C)C1(CCC(=O)c2cccc(OC3CCN(CC(c4ccccc4)c4ccccc4)CC3)c2)CCCCC1.
What is the InChIKey of 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one?
The InChIKey is JKHRWUKMEBZRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O2/c1-37(2)36(22-10-5-11-23-36)24-19-35(39)31-17-12-18-33(27-31)40-32-20-25-38(26-21-32)28-34(29-13-6-3-7-14-29)30-15-8-4-9-16-30/h3-4,6-9,12-18,27,32,34H,5,10-11,19-26,28H2,1-2H3.
What are the key properties of 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one?
3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one has a molecular weight of 538.78 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)cyclohexyl]-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]propan-1-one is sourced from PubChem (CID 58356732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).