[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone

C22H31N3O3 — CID 95718895

IUPAC[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C22H31N3O3/c26-22(18-3-1-4-18)25-8-2-5-19(15-25)24-11-9-23(10-12-24)14-17-6-7-20-21(13-17)28-16-27-20/h6-7,13,18-19H,1-5,8-12,14-16H2/t19-/m1/s1
InChIKeyYPTXQXSHDKCXSC-LJQANCHMSA-N
MW385.51 g/mol
LogP2.32
Rot. Bonds4

About [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone

[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone (PubChem CID 95718895) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
PubChem CID95718895
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C22H31N3O3/c26-22(18-3-1-4-18)25-8-2-5-19(15-25)24-11-9-23(10-12-24)14-17-6-7-20-21(13-17)28-16-27-20/h6-7,13,18-19H,1-5,8-12,14-16H2/t19-/m1/s1
InChIKeyYPTXQXSHDKCXSC-LJQANCHMSA-N
XLogP2.32
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone with MolForge

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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]-2-cyclopropylethanone
CID 29027108
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-cyclohexylpiperidine-1-carboxamide
CID 29149493
[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 45185681
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpiperidine-1-carboxamide
CID 29256859
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 163328033
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 56908703
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone (CID 95718895) is [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone?
The InChIKey is YPTXQXSHDKCXSC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N3O3/c26-22(18-3-1-4-18)25-8-2-5-19(15-25)24-11-9-23(10-12-24)14-17-6-7-20-21(13-17)28-16-27-20/h6-7,13,18-19H,1-5,8-12,14-16H2/t19-/m1/s1.
What are the key properties of [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone?
[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone has a molecular weight of 385.51 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 95718895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).