[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone

C18H23N3O4 — CID 119278638

IUPAC[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)C2CCNCC2)CC1
InChIInChI=1S/C18H23N3O4/c22-17(13-3-5-19-6-4-13)20-7-9-21(10-8-20)18(23)14-1-2-15-16(11-14)25-12-24-15/h1-2,11,13,19H,3-10,12H2
InChIKeyREAXMZXHDCEGFB-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.70
Rot. Bonds2

About [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone

[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone (PubChem CID 119278638) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
PubChem CID119278638
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)C2CCNCC2)CC1
InChIInChI=1S/C18H23N3O4/c22-17(13-3-5-19-6-4-13)20-7-9-21(10-8-20)18(23)14-1-2-15-16(11-14)25-12-24-15/h1-2,11,13,19H,3-10,12H2
InChIKeyREAXMZXHDCEGFB-UHFFFAOYSA-N
XLogP0.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
1,3-benzodioxol-5-yl-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66195384
2-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549237
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90512916
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690241

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone (CID 119278638) is [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone is O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)C2CCNCC2)CC1.
What is the InChIKey of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is REAXMZXHDCEGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-17(13-3-5-19-6-4-13)20-7-9-21(10-8-20)18(23)14-1-2-15-16(11-14)25-12-24-15/h1-2,11,13,19H,3-10,12H2.
What are the key properties of [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone?
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 345.40 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 119278638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).