(E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one

C23H26N2O3 — CID 31362301

IUPAC(E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(/C=C/C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H26N2O3/c1-18-3-2-4-19(15-18)6-8-23(26)25-11-9-24(10-12-25)17-20-5-7-21-22(16-20)28-14-13-27-21/h2-8,15-16H,9-14,17H2,1H3/b8-6+
InChIKeyCOPXMKKEGMLENI-SOFGYWHQSA-N
MW378.47 g/mol
LogP3.12
Rot. Bonds4

About (E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one

(E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 31362301) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID31362301
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(/C=C/C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H26N2O3/c1-18-3-2-4-19(15-18)6-8-23(26)25-11-9-24(10-12-25)17-20-5-7-21-22(16-20)28-14-13-27-21/h2-8,15-16H,9-14,17H2,1H3/b8-6+
InChIKeyCOPXMKKEGMLENI-SOFGYWHQSA-N
XLogP3.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.12
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)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9105645
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 55506326
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 37165794
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
(Z)-3-(3-methylphenyl)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]prop-2-en-1-one
CID 97433144
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
(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
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24629458
(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 17480306
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 9402331

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (CID 31362301) is (E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is Cc1cccc(/C=C/C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of (E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is COPXMKKEGMLENI-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-18-3-2-4-19(15-18)6-8-23(26)25-11-9-24(10-12-25)17-20-5-7-21-22(16-20)28-14-13-27-21/h2-8,15-16H,9-14,17H2,1H3/b8-6+.
What are the key properties of (E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
(E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 378.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 31362301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).