1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol

C13H25NO4 — CID 137335115

IUPAC1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol
SMILESOCC(O)C1CCN(CC2COCCOC2)CC1
InChIInChI=1S/C13H25NO4/c15-8-13(16)12-1-3-14(4-2-12)7-11-9-17-5-6-18-10-11/h11-13,15-16H,1-10H2
InChIKeyCZYHAGZMWKJAQO-UHFFFAOYSA-N
MW259.35 g/mol
LogP-0.29
Rot. Bonds4

About 1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol

1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol (PubChem CID 137335115) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol
PubChem CID137335115
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol
SMILESOCC(O)C1CCN(CC2COCCOC2)CC1
InChIInChI=1S/C13H25NO4/c15-8-13(16)12-1-3-14(4-2-12)7-11-9-17-5-6-18-10-11/h11-13,15-16H,1-10H2
InChIKeyCZYHAGZMWKJAQO-UHFFFAOYSA-N
XLogP-0.29
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(oxolan-3-ylmethyl)pyrrolidine
CID 66580688
(1S)-1-(1-methylpiperidin-4-yl)ethane-1,2-diol
CID 143640316
1-(oxan-3-ylmethyl)pyrrolidine
CID 91805344
2-[4-(oxolan-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63312870
[1-(oxetan-3-ylmethyl)piperidin-4-yl]methanamine;dihydrochloride
CID 176545971
1-(oxetan-3-ylmethyl)piperidine
CID 57169736
1-cyclopentyl-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanol
CID 104752834
4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane
CID 62824730
1-(1-propan-2-ylpiperidin-4-yl)ethane-1,2-diol
CID 117238997
2-(4-ethylazepan-1-yl)-1-(oxolan-3-yl)ethanol
CID 104752932
4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid
CID 155294676
1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanol;hydrochloride
CID 119931316

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol (CID 137335115) is 1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol is OCC(O)C1CCN(CC2COCCOC2)CC1.
What is the InChIKey of 1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol?
The InChIKey is CZYHAGZMWKJAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c15-8-13(16)12-1-3-14(4-2-12)7-11-9-17-5-6-18-10-11/h11-13,15-16H,1-10H2.
What are the key properties of 1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol?
1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol has a molecular weight of 259.35 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 137335115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).