3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one

C20H27N3O4 — CID 18153065

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H27N3O4/c24-19(7-5-16-4-6-17-18(14-16)27-15-26-17)21-10-12-23(13-11-21)20(25)22-8-2-1-3-9-22/h4,6,14H,1-3,5,7-13,15H2
InChIKeyZQUJQLYLXHEEOV-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.10
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 18153065) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID18153065
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H27N3O4/c24-19(7-5-16-4-6-17-18(14-16)27-15-26-17)21-10-12-23(13-11-21)20(25)22-8-2-1-3-9-22/h4,6,14H,1-3,5,7-13,15H2
InChIKeyZQUJQLYLXHEEOV-UHFFFAOYSA-N
XLogP2.10
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one (CID 18153065) is 3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCN(C(=O)N2CCCCC2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZQUJQLYLXHEEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-19(7-5-16-4-6-17-18(14-16)27-15-26-17)21-10-12-23(13-11-21)20(25)22-8-2-1-3-9-22/h4,6,14H,1-3,5,7-13,15H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 373.45 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18153065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).