1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol

C39H62N2O4 — CID 46901719

IUPAC1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CC(C)CC(C)C3)c(C)c2)cc(C)c1OCC(O)CN1CC(C)CC(C)C1
InChIInChI=1S/C39H62N2O4/c1-25-11-26(2)18-40(17-25)21-35(42)23-44-37-29(5)13-33(14-30(37)6)39(9,10)34-15-31(7)38(32(8)16-34)45-24-36(43)22-41-19-27(3)12-28(4)20-41/h13-16,25-28,35-36,42-43H,11-12,17-24H2,1-10H3
InChIKeyRGVCAGZPRXIUCQ-UHFFFAOYSA-N
MW622.94 g/mol
LogP6.68
Rot. Bonds12

About 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol

1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol (PubChem CID 46901719) has the molecular formula C39H62N2O4 and a molecular weight of 622.94 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
PubChem CID46901719
Molecular FormulaC39H62N2O4
Molecular Weight622.94 g/mol
Exact Mass622.47
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CC(C)CC(C)C3)c(C)c2)cc(C)c1OCC(O)CN1CC(C)CC(C)C1
InChIInChI=1S/C39H62N2O4/c1-25-11-26(2)18-40(17-25)21-35(42)23-44-37-29(5)13-33(14-30(37)6)39(9,10)34-15-31(7)38(32(8)16-34)45-24-36(43)22-41-19-27(3)12-28(4)20-41/h13-16,25-28,35-36,42-43H,11-12,17-24H2,1-10H3
InChIKeyRGVCAGZPRXIUCQ-UHFFFAOYSA-N
XLogP6.68
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.94
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol with MolForge

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 3415680
1-(4-tert-butylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415688
(2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 93325171
1-(4-bromo-2,6-difluorophenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3415689
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 19132771
1-(2-tert-butyl-4-methylphenoxy)-3-(3,5-dimethylpiperidin-1-yl)propan-2-ol
CID 3416270
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-[2-[4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 46901720
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 42443332
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8741516
1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 58330220
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 27044185
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol (CID 46901719) is 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol is Cc1cc(C(C)(C)c2cc(C)c(OCC(O)CN3CC(C)CC(C)C3)c(C)c2)cc(C)c1OCC(O)CN1CC(C)CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The InChIKey is RGVCAGZPRXIUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62N2O4/c1-25-11-26(2)18-40(17-25)21-35(42)23-44-37-29(5)13-33(14-30(37)6)39(9,10)34-15-31(7)38(32(8)16-34)45-24-36(43)22-41-19-27(3)12-28(4)20-41/h13-16,25-28,35-36,42-43H,11-12,17-24H2,1-10H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol has a molecular weight of 622.94 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol is sourced from PubChem (CID 46901719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).