(E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide

C29H32Cl2N2O2 — CID 44534462

IUPAC(E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C29H32Cl2N2O2/c30-26-11-7-20(17-27(26)31)8-12-29(34)32-23-9-5-21(6-10-23)18-33-15-13-22(14-16-33)25-19-35-28-4-2-1-3-24(25)28/h1-4,7-8,11-12,17,19,21-23H,5-6,9-10,13-16,18H2,(H,32,34)/b12-8+
InChIKeyFZQXELWXZNSPGV-XYOKQWHBSA-N
MW511.49 g/mol
LogP7.31
Rot. Bonds6

About (E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide

(E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44534462) has the molecular formula C29H32Cl2N2O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is (E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID44534462
Molecular FormulaC29H32Cl2N2O2
Molecular Weight511.49 g/mol
Exact Mass510.18
IUPAC Name(E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C29H32Cl2N2O2/c30-26-11-7-20(17-27(26)31)8-12-29(34)32-23-9-5-21(6-10-23)18-33-15-13-22(14-16-33)25-19-35-28-4-2-1-3-24(25)28/h1-4,7-8,11-12,17,19,21-23H,5-6,9-10,13-16,18H2,(H,32,34)/b12-8+
InChIKeyFZQXELWXZNSPGV-XYOKQWHBSA-N
XLogP7.31
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)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)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44534462) is (E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCC(CN2CCC(c3coc4ccccc34)CC2)CC1.
What is the InChIKey of (E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is FZQXELWXZNSPGV-XYOKQWHBSA-N. The full InChI is InChI=1S/C29H32Cl2N2O2/c30-26-11-7-20(17-27(26)31)8-12-29(34)32-23-9-5-21(6-10-23)18-33-15-13-22(14-16-33)25-19-35-28-4-2-1-3-24(25)28/h1-4,7-8,11-12,17,19,21-23H,5-6,9-10,13-16,18H2,(H,32,34)/b12-8+.
What are the key properties of (E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 511.49 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[4-(1-benzofuran-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44534462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).