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

C21H21N3O5 — CID 1346717

IUPAC(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21N3O5/c25-21(7-5-16-2-1-3-18(12-16)24(26)27)23-10-8-22(9-11-23)14-17-4-6-19-20(13-17)29-15-28-19/h1-7,12-13H,8-11,14-15H2/b7-5+
InChIKeyNIYUNTJZZISBOG-FNORWQNLSA-N
MW395.42 g/mol
LogP2.68
Rot. Bonds5

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

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 1346717) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID1346717
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21N3O5/c25-21(7-5-16-2-1-3-18(12-16)24(26)27)23-10-8-22(9-11-23)14-17-4-6-19-20(13-17)29-15-28-19/h1-7,12-13H,8-11,14-15H2/b7-5+
InChIKeyNIYUNTJZZISBOG-FNORWQNLSA-N
XLogP2.68
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 1346717) is (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is NIYUNTJZZISBOG-FNORWQNLSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-21(7-5-16-2-1-3-18(12-16)24(26)27)23-10-8-22(9-11-23)14-17-4-6-19-20(13-17)29-15-28-19/h1-7,12-13H,8-11,14-15H2/b7-5+.
What are the key properties of (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 395.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 1346717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).