3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one

C18H34N2O4 — CID 54414353

IUPAC3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one
SMILESCC(=O)C(CO)(CN1CCCC(CO)C1)CN1CCCC(CO)C1
InChIInChI=1S/C18H34N2O4/c1-15(24)18(14-23,12-19-6-2-4-16(8-19)10-21)13-20-7-3-5-17(9-20)11-22/h16-17,21-23H,2-14H2,1H3
InChIKeyVWIPVIRSRUEORJ-UHFFFAOYSA-N
MW342.48 g/mol
LogP-0.04
Rot. Bonds8

About 3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one

3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one (PubChem CID 54414353) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one
PubChem CID54414353
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Name3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one
SMILESCC(=O)C(CO)(CN1CCCC(CO)C1)CN1CCCC(CO)C1
InChIInChI=1S/C18H34N2O4/c1-15(24)18(14-23,12-19-6-2-4-16(8-19)10-21)13-20-7-3-5-17(9-20)11-22/h16-17,21-23H,2-14H2,1H3
InChIKeyVWIPVIRSRUEORJ-UHFFFAOYSA-N
XLogP-0.04
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one?
The IUPAC name of 3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one (CID 54414353) is 3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one?
The canonical SMILES for 3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one is CC(=O)C(CO)(CN1CCCC(CO)C1)CN1CCCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one?
The InChIKey is VWIPVIRSRUEORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-15(24)18(14-23,12-19-6-2-4-16(8-19)10-21)13-20-7-3-5-17(9-20)11-22/h16-17,21-23H,2-14H2,1H3.
What are the key properties of 3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one?
3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one has a molecular weight of 342.48 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]butan-2-one is sourced from PubChem (CID 54414353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).