3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride

C27H40Cl2N2O2 — CID 174454349

IUPAC3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride
SMILESCOc1ccccc1C1(O)CCN(C2(c3ccccc3)CCCCC2)CC1CN(C)C.Cl.Cl
InChIInChI=1S/C27H38N2O2.2ClH/c1-28(2)20-23-21-29(19-18-27(23,30)24-14-8-9-15-25(24)31-3)26(16-10-5-11-17-26)22-12-6-4-7-13-22;;/h4,6-9,12-15,23,30H,5,10-11,16-21H2,1-3H3;2*1H
InChIKeyBYICAJNBCKYOLN-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.47
Rot. Bonds6

About 3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride

3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride (PubChem CID 174454349) has the molecular formula C27H40Cl2N2O2 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride
PubChem CID174454349
Molecular FormulaC27H40Cl2N2O2
Molecular Weight495.54 g/mol
Exact Mass494.25
IUPAC Name3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride
SMILESCOc1ccccc1C1(O)CCN(C2(c3ccccc3)CCCCC2)CC1CN(C)C.Cl.Cl
InChIInChI=1S/C27H38N2O2.2ClH/c1-28(2)20-23-21-29(19-18-27(23,30)24-14-8-9-15-25(24)31-3)26(16-10-5-11-17-26)22-12-6-4-7-13-22;;/h4,6-9,12-15,23,30H,5,10-11,16-21H2,1-3H3;2*1H
InChIKeyBYICAJNBCKYOLN-UHFFFAOYSA-N
XLogP5.47
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride?
The IUPAC name of 3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride (CID 174454349) is 3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride is COc1ccccc1C1(O)CCN(C2(c3ccccc3)CCCCC2)CC1CN(C)C.Cl.Cl.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride?
The InChIKey is BYICAJNBCKYOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2.2ClH/c1-28(2)20-23-21-29(19-18-27(23,30)24-14-8-9-15-25(24)31-3)26(16-10-5-11-17-26)22-12-6-4-7-13-22;;/h4,6-9,12-15,23,30H,5,10-11,16-21H2,1-3H3;2*1H.
What are the key properties of 3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride?
3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride has a molecular weight of 495.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-(2-methoxyphenyl)-1-(1-phenylcyclohexyl)piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 174454349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).