(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one

C25H24N2O3 — CID 37165794

IUPAC(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H24N2O3/c28-25(11-9-21-6-3-5-20-4-1-2-7-22(20)21)27-14-12-26(13-15-27)17-19-8-10-23-24(16-19)30-18-29-23/h1-11,16H,12-15,17-18H2/b11-9+
InChIKeyDCHVEXBXYJPHDF-PKNBQFBNSA-N
MW400.48 g/mol
LogP3.93
Rot. Bonds4

About (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one (PubChem CID 37165794) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
PubChem CID37165794
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H24N2O3/c28-25(11-9-21-6-3-5-20-4-1-2-7-22(20)21)27-14-12-26(13-15-27)17-19-8-10-23-24(16-19)30-18-29-23/h1-11,16H,12-15,17-18H2/b11-9+
InChIKeyDCHVEXBXYJPHDF-PKNBQFBNSA-N
XLogP3.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612
(E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 31362301
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-naphthalen-1-yl-1H-pyrazol-5-yl)methanone
CID 46920454
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 3244359
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 71901749
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 46612453
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one (CID 37165794) is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one is O=C(/C=C/c1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is DCHVEXBXYJPHDF-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-25(11-9-21-6-3-5-20-4-1-2-7-22(20)21)27-14-12-26(13-15-27)17-19-8-10-23-24(16-19)30-18-29-23/h1-11,16H,12-15,17-18H2/b11-9+.
What are the key properties of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 400.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 37165794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).