(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol

C18H29NO4 — CID 155509305

IUPAC(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
SMILESCCC[C@@]1(CO)CN(Cc2cc(OC)cc(OC)c2)CC[C@H]1O
InChIInChI=1S/C18H29NO4/c1-4-6-18(13-20)12-19(7-5-17(18)21)11-14-8-15(22-2)10-16(9-14)23-3/h8-10,17,20-21H,4-7,11-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyQLVAZPAOJUHROH-MSOLQXFVSA-N
MW323.43 g/mol
LogP2.05
Rot. Bonds7

About (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol

(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol (PubChem CID 155509305) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
PubChem CID155509305
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol
SMILESCCC[C@@]1(CO)CN(Cc2cc(OC)cc(OC)c2)CC[C@H]1O
InChIInChI=1S/C18H29NO4/c1-4-6-18(13-20)12-19(7-5-17(18)21)11-14-8-15(22-2)10-16(9-14)23-3/h8-10,17,20-21H,4-7,11-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyQLVAZPAOJUHROH-MSOLQXFVSA-N
XLogP2.05
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
The IUPAC name of (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol (CID 155509305) is (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol is CCC[C@@]1(CO)CN(Cc2cc(OC)cc(OC)c2)CC[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
The InChIKey is QLVAZPAOJUHROH-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H29NO4/c1-4-6-18(13-20)12-19(7-5-17(18)21)11-14-8-15(22-2)10-16(9-14)23-3/h8-10,17,20-21H,4-7,11-13H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol?
(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol has a molecular weight of 323.43 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)-3-propylpiperidin-4-ol is sourced from PubChem (CID 155509305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).