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

C22H24N2O4 — CID 9158468

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(N2CCN(C(=O)/C=C/c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C22H24N2O4/c1-26-19-6-4-18(5-7-19)23-10-12-24(13-11-23)22(25)9-3-17-2-8-20-21(16-17)28-15-14-27-20/h2-9,16H,10-15H2,1H3/b9-3+
InChIKeyLZPYDXFXUDTHEL-YCRREMRBSA-N
MW380.44 g/mol
LogP2.83
Rot. Bonds4

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

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 9158468) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID9158468
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(N2CCN(C(=O)/C=C/c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C22H24N2O4/c1-26-19-6-4-18(5-7-19)23-10-12-24(13-11-23)22(25)9-3-17-2-8-20-21(16-17)28-15-14-27-20/h2-9,16H,10-15H2,1H3/b9-3+
InChIKeyLZPYDXFXUDTHEL-YCRREMRBSA-N
XLogP2.83
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158904
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
methyl 1-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754986
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108764413
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346585
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8967264
(E)-3-(4-methoxyphenyl)-1-[4-(5-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122355415

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (CID 9158468) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(N2CCN(C(=O)/C=C/c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LZPYDXFXUDTHEL-YCRREMRBSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-26-19-6-4-18(5-7-19)23-10-12-24(13-11-23)22(25)9-3-17-2-8-20-21(16-17)28-15-14-27-20/h2-9,16H,10-15H2,1H3/b9-3+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 380.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9158468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).