2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide

C22H32N4O4 — CID 56908703

IUPAC2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C22H32N4O4/c1-16(2)23-21(27)22(28)26-7-3-4-18(14-26)25-10-8-24(9-11-25)13-17-5-6-19-20(12-17)30-15-29-19/h5-6,12,16,18H,3-4,7-11,13-15H2,1-2H3,(H,23,27)
InChIKeyCJOVOTWIAGCIPK-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.05
Rot. Bonds4

About 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide

2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide (PubChem CID 56908703) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide
PubChem CID56908703
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C22H32N4O4/c1-16(2)23-21(27)22(28)26-7-3-4-18(14-26)25-10-8-24(9-11-25)13-17-5-6-19-20(12-17)30-15-29-19/h5-6,12,16,18H,3-4,7-11,13-15H2,1-2H3,(H,23,27)
InChIKeyCJOVOTWIAGCIPK-UHFFFAOYSA-N
XLogP1.05
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95718243
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 95710515
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]propane-1,2-dione
CID 56886383
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 29023733
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpiperidine-1-carboxamide
CID 29256859
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95718895
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexylpiperidine-1-carboxamide
CID 29149493
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-cyclopropylethanone
CID 29027108
N-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-oxopropyl]acetamide
CID 45249937
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 29217233
[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 45185681

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide (CID 56908703) is 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide is CC(C)NC(=O)C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide?
The InChIKey is CJOVOTWIAGCIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-16(2)23-21(27)22(28)26-7-3-4-18(14-26)25-10-8-24(9-11-25)13-17-5-6-19-20(12-17)30-15-29-19/h5-6,12,16,18H,3-4,7-11,13-15H2,1-2H3,(H,23,27).
What are the key properties of 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide?
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide has a molecular weight of 416.52 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide is sourced from PubChem (CID 56908703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).