(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide

C25H31N3O4 — CID 10961112

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H31N3O4/c1-30-22-7-3-2-6-21(22)28-16-14-27(15-17-28)13-5-4-12-26-25(29)11-9-20-8-10-23-24(18-20)32-19-31-23/h2-3,6-11,18H,4-5,12-17,19H2,1H3,(H,26,29)/b11-9+
InChIKeyYVJKQMXANLEZJO-PKNBQFBNSA-N
MW437.54 g/mol
LogP3.16
Rot. Bonds9

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide (PubChem CID 10961112) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
PubChem CID10961112
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H31N3O4/c1-30-22-7-3-2-6-21(22)28-16-14-27(15-17-28)13-5-4-12-26-25(29)11-9-20-8-10-23-24(18-20)32-19-31-23/h2-3,6-11,18H,4-5,12-17,19H2,1H3,(H,26,29)/b11-9+
InChIKeyYVJKQMXANLEZJO-PKNBQFBNSA-N
XLogP3.16
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide (CID 10961112) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide is COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
The InChIKey is YVJKQMXANLEZJO-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-30-22-7-3-2-6-21(22)28-16-14-27(15-17-28)13-5-4-12-26-25(29)11-9-20-8-10-23-24(18-20)32-19-31-23/h2-3,6-11,18H,4-5,12-17,19H2,1H3,(H,26,29)/b11-9+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide has a molecular weight of 437.54 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide is sourced from PubChem (CID 10961112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).