1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone

C18H34N2O3 — CID 134605159

IUPAC1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone
SMILESCC(C)(C)CC1CCN(CC(=O)N2CCC(C(O)O)CC2)CC1
InChIInChI=1S/C18H34N2O3/c1-18(2,3)12-14-4-8-19(9-5-14)13-16(21)20-10-6-15(7-11-20)17(22)23/h14-15,17,22-23H,4-13H2,1-3H3
InChIKeyKRYHGIGKHZXUBG-UHFFFAOYSA-N
MW326.48 g/mol
LogP1.68
Rot. Bonds4

About 1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone

1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone (PubChem CID 134605159) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone
PubChem CID134605159
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone
SMILESCC(C)(C)CC1CCN(CC(=O)N2CCC(C(O)O)CC2)CC1
InChIInChI=1S/C18H34N2O3/c1-18(2,3)12-14-4-8-19(9-5-14)13-16(21)20-10-6-15(7-11-20)17(22)23/h14-15,17,22-23H,4-13H2,1-3H3
InChIKeyKRYHGIGKHZXUBG-UHFFFAOYSA-N
XLogP1.68
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone (CID 134605159) is 1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone is CC(C)(C)CC1CCN(CC(=O)N2CCC(C(O)O)CC2)CC1.
What is the InChIKey of 1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone?
The InChIKey is KRYHGIGKHZXUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-18(2,3)12-14-4-8-19(9-5-14)13-16(21)20-10-6-15(7-11-20)17(22)23/h14-15,17,22-23H,4-13H2,1-3H3.
What are the key properties of 1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone?
1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone has a molecular weight of 326.48 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dihydroxymethyl)piperidin-1-yl]-2-[4-(2,2-dimethylpropyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 134605159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).