1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol

C27H39NO2 — CID 14810483

IUPAC1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
SMILESCc1cccc(C)c1C(OCC(O)CN1C(C)CCCC1C)c1c(C)cccc1C
InChIInChI=1S/C27H39NO2/c1-18-10-7-11-19(2)25(18)27(26-20(3)12-8-13-21(26)4)30-17-24(29)16-28-22(5)14-9-15-23(28)6/h7-8,10-13,22-24,27,29H,9,14-17H2,1-6H3
InChIKeyHQNAZSBHKFCMGR-UHFFFAOYSA-N
MW409.61 g/mol
LogP5.65
Rot. Bonds7

About 1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol

1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol (PubChem CID 14810483) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
PubChem CID14810483
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
SMILESCc1cccc(C)c1C(OCC(O)CN1C(C)CCCC1C)c1c(C)cccc1C
InChIInChI=1S/C27H39NO2/c1-18-10-7-11-19(2)25(18)27(26-20(3)12-8-13-21(26)4)30-17-24(29)16-28-22(5)14-9-15-23(28)6/h7-8,10-13,22-24,27,29H,9,14-17H2,1-6H3
InChIKeyHQNAZSBHKFCMGR-UHFFFAOYSA-N
XLogP5.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol (CID 14810483) is 1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol is Cc1cccc(C)c1C(OCC(O)CN1C(C)CCCC1C)c1c(C)cccc1C.
What is the InChIKey of 1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
The InChIKey is HQNAZSBHKFCMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2/c1-18-10-7-11-19(2)25(18)27(26-20(3)12-8-13-21(26)4)30-17-24(29)16-28-22(5)14-9-15-23(28)6/h7-8,10-13,22-24,27,29H,9,14-17H2,1-6H3.
What are the key properties of 1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol?
1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol has a molecular weight of 409.61 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,6-dimethylphenyl)methoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 14810483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).