1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine

C20H30N2O2 — CID 127026552

IUPAC1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine
SMILESc1ccc(CN2CCN(CC3COC4(CCCCC4)O3)CC2)cc1
InChIInChI=1S/C20H30N2O2/c1-3-7-18(8-4-1)15-21-11-13-22(14-12-21)16-19-17-23-20(24-19)9-5-2-6-10-20/h1,3-4,7-8,19H,2,5-6,9-17H2
InChIKeySMEIMTHKRVPONN-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.88
Rot. Bonds4

About 1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine

1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine (PubChem CID 127026552) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine
PubChem CID127026552
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine
SMILESc1ccc(CN2CCN(CC3COC4(CCCCC4)O3)CC2)cc1
InChIInChI=1S/C20H30N2O2/c1-3-7-18(8-4-1)15-21-11-13-22(14-12-21)16-19-17-23-20(24-19)9-5-2-6-10-20/h1,3-4,7-8,19H,2,5-6,9-17H2
InChIKeySMEIMTHKRVPONN-UHFFFAOYSA-N
XLogP2.88
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine?
The IUPAC name of 1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine (CID 127026552) is 1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine.
What is the SMILES notation for 1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine?
The canonical SMILES for 1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine is c1ccc(CN2CCN(CC3COC4(CCCCC4)O3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine?
The InChIKey is SMEIMTHKRVPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-3-7-18(8-4-1)15-21-11-13-22(14-12-21)16-19-17-23-20(24-19)9-5-2-6-10-20/h1,3-4,7-8,19H,2,5-6,9-17H2.
What are the key properties of 1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine?
1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine has a molecular weight of 330.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine is sourced from PubChem (CID 127026552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).