[1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol

C18H34N2O2 — CID 84590995

IUPAC[1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol
SMILESCC1CCC(CO)CN1C/C=C/CN1CC(CO)CCC1C
InChIInChI=1S/C18H34N2O2/c1-15-5-7-17(13-21)11-19(15)9-3-4-10-20-12-18(14-22)8-6-16(20)2/h3-4,15-18,21-22H,5-14H2,1-2H3/b4-3+
InChIKeyILXKADWHYPCQNI-ONEGZZNKSA-N
MW310.48 g/mol
LogP1.73
Rot. Bonds6

About [1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol

[1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol (PubChem CID 84590995) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is [1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol
PubChem CID84590995
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name[1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol
SMILESCC1CCC(CO)CN1C/C=C/CN1CC(CO)CCC1C
InChIInChI=1S/C18H34N2O2/c1-15-5-7-17(13-21)11-19(15)9-3-4-10-20-12-18(14-22)8-6-16(20)2/h3-4,15-18,21-22H,5-14H2,1-2H3/b4-3+
InChIKeyILXKADWHYPCQNI-ONEGZZNKSA-N
XLogP1.73
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol?
The IUPAC name of [1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol (CID 84590995) is [1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol.
What is the SMILES notation for [1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol?
The canonical SMILES for [1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol is CC1CCC(CO)CN1C/C=C/CN1CC(CO)CCC1C.
What is the InChIKey of [1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol?
The InChIKey is ILXKADWHYPCQNI-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-15-5-7-17(13-21)11-19(15)9-3-4-10-20-12-18(14-22)8-6-16(20)2/h3-4,15-18,21-22H,5-14H2,1-2H3/b4-3+.
What are the key properties of [1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol?
[1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol has a molecular weight of 310.48 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-4-[5-(hydroxymethyl)-2-methylpiperidin-1-yl]but-2-enyl]-6-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 84590995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).