(4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol

C21H34N2O3 — CID 72869915

IUPAC(4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol
SMILESCOC[C@]1(O)CCN(C2CCN(c3ccc(OC)cc3)CC2)CC1(C)C
InChIInChI=1S/C21H34N2O3/c1-20(2)15-23(14-11-21(20,24)16-25-3)18-9-12-22(13-10-18)17-5-7-19(26-4)8-6-17/h5-8,18,24H,9-16H2,1-4H3/t21-/m1/s1
InChIKeyOELCPTHXPFCGOX-OAQYLSRUSA-N
MW362.51 g/mol
LogP2.77
Rot. Bonds5

About (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol

(4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol (PubChem CID 72869915) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol
PubChem CID72869915
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name(4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol
SMILESCOC[C@]1(O)CCN(C2CCN(c3ccc(OC)cc3)CC2)CC1(C)C
InChIInChI=1S/C21H34N2O3/c1-20(2)15-23(14-11-21(20,24)16-25-3)18-9-12-22(13-10-18)17-5-7-19(26-4)8-6-17/h5-8,18,24H,9-16H2,1-4H3/t21-/m1/s1
InChIKeyOELCPTHXPFCGOX-OAQYLSRUSA-N
XLogP2.77
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol?
The IUPAC name of (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol (CID 72869915) is (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol is COC[C@]1(O)CCN(C2CCN(c3ccc(OC)cc3)CC2)CC1(C)C.
What is the InChIKey of (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol?
The InChIKey is OELCPTHXPFCGOX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-20(2)15-23(14-11-21(20,24)16-25-3)18-9-12-22(13-10-18)17-5-7-19(26-4)8-6-17/h5-8,18,24H,9-16H2,1-4H3/t21-/m1/s1.
What are the key properties of (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol?
(4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol has a molecular weight of 362.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 72869915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).