(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one

C21H22N2O4 — CID 1148765

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccccc1N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O4/c1-25-18-5-3-2-4-17(18)22-10-12-23(13-11-22)21(24)9-7-16-6-8-19-20(14-16)27-15-26-19/h2-9,14H,10-13,15H2,1H3/b9-7+
InChIKeyBYHSTTLMPTUPMY-VQHVLOKHSA-N
MW366.42 g/mol
LogP2.79
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 1148765) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID1148765
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccccc1N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O4/c1-25-18-5-3-2-4-17(18)22-10-12-23(13-11-22)21(24)9-7-16-6-8-19-20(14-16)27-15-26-19/h2-9,14H,10-13,15H2,1H3/b9-7+
InChIKeyBYHSTTLMPTUPMY-VQHVLOKHSA-N
XLogP2.79
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (CID 1148765) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is COc1ccccc1N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BYHSTTLMPTUPMY-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-18-5-3-2-4-17(18)22-10-12-23(13-11-22)21(24)9-7-16-6-8-19-20(14-16)27-15-26-19/h2-9,14H,10-13,15H2,1H3/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 366.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1148765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).