4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide

C18H25N3O4 — CID 53497879

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCC1CCOC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H25N3O4/c22-18(19-10-15-3-8-23-12-15)21-6-4-20(5-7-21)11-14-1-2-16-17(9-14)25-13-24-16/h1-2,9,15H,3-8,10-13H2,(H,19,22)
InChIKeyKEPILBPQDZUHDQ-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.28
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 53497879) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide
PubChem CID53497879
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCC1CCOC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H25N3O4/c22-18(19-10-15-3-8-23-12-15)21-6-4-20(5-7-21)11-14-1-2-16-17(9-14)25-13-24-16/h1-2,9,15H,3-8,10-13H2,(H,19,22)
InChIKeyKEPILBPQDZUHDQ-UHFFFAOYSA-N
XLogP1.28
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide (CID 53497879) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide is O=C(NCC1CCOC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is KEPILBPQDZUHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-18(19-10-15-3-8-23-12-15)21-6-4-20(5-7-21)11-14-1-2-16-17(9-14)25-13-24-16/h1-2,9,15H,3-8,10-13H2,(H,19,22).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 53497879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).