1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one

C22H30N2O4 — CID 54288133

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one
SMILESCC(=CCCC(C)=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)CO
InChIInChI=1S/C22H30N2O4/c1-17(4-3-5-18(2)15-25)12-22(26)24-10-8-23(9-11-24)14-19-6-7-20-21(13-19)28-16-27-20/h5-7,12-13,25H,3-4,8-11,14-16H2,1-2H3
InChIKeyRVPLKZHWIBVNJP-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.72
Rot. Bonds7

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one (PubChem CID 54288133) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one
PubChem CID54288133
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one
SMILESCC(=CCCC(C)=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)CO
InChIInChI=1S/C22H30N2O4/c1-17(4-3-5-18(2)15-25)12-22(26)24-10-8-23(9-11-24)14-19-6-7-20-21(13-19)28-16-27-20/h5-7,12-13,25H,3-4,8-11,14-16H2,1-2H3
InChIKeyRVPLKZHWIBVNJP-UHFFFAOYSA-N
XLogP2.72
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one with MolForge

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(1R,3R)-2,2-dimethyl-3-(3-methylbut-2-enyl)cyclopropyl]methanone
CID 28695097
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612
(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile
CID 108841289
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 37165794

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one (CID 54288133) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one is CC(=CCCC(C)=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)CO.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one?
The InChIKey is RVPLKZHWIBVNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-17(4-3-5-18(2)15-25)12-22(26)24-10-8-23(9-11-24)14-19-6-7-20-21(13-19)28-16-27-20/h5-7,12-13,25H,3-4,8-11,14-16H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one has a molecular weight of 386.49 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-hydroxy-3,7-dimethylocta-2,6-dien-1-one is sourced from PubChem (CID 54288133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).