4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one

C21H26N2O3 — CID 102369427

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one
SMILESO=C(CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)C1C=CC=C1
InChIInChI=1S/C21H26N2O3/c24-19(18-4-1-2-5-18)6-3-9-22-10-12-23(13-11-22)15-17-7-8-20-21(14-17)26-16-25-20/h1-2,4-5,7-8,14,18H,3,6,9-13,15-16H2
InChIKeyKOAXDQZUAYWINO-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.62
Rot. Bonds7

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one (PubChem CID 102369427) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one
PubChem CID102369427
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one
SMILESO=C(CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)C1C=CC=C1
InChIInChI=1S/C21H26N2O3/c24-19(18-4-1-2-5-18)6-3-9-22-10-12-23(13-11-22)15-17-7-8-20-21(14-17)26-16-25-20/h1-2,4-5,7-8,14,18H,3,6,9-13,15-16H2
InChIKeyKOAXDQZUAYWINO-UHFFFAOYSA-N
XLogP2.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one with MolForge

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 109029257
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 66571170
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methylsulfanyl]piperazine
CID 21019666
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one (CID 102369427) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one is O=C(CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)C1C=CC=C1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one?
The InChIKey is KOAXDQZUAYWINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-19(18-4-1-2-5-18)6-3-9-22-10-12-23(13-11-22)15-17-7-8-20-21(14-17)26-16-25-20/h1-2,4-5,7-8,14,18H,3,6,9-13,15-16H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclopenta-2,4-dien-1-ylbutan-1-one is sourced from PubChem (CID 102369427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).