3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide

C31H34Cl2N4O2 — CID 44532229

IUPAC3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
SMILESO=C(NCCCCN1CCN(CC=Cc2ccccc2)CC1)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C31H34Cl2N4O2/c32-27-21-26(22-28(33)23-27)31(39)35-29-12-10-25(11-13-29)30(38)34-14-4-5-15-36-17-19-37(20-18-36)16-6-9-24-7-2-1-3-8-24/h1-3,6-13,21-23H,4-5,14-20H2,(H,34,38)(H,35,39)
InChIKeyVEYRNVFGHAWMNB-UHFFFAOYSA-N
MW565.55 g/mol
LogP6.09
Rot. Bonds11

About 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide

3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide (PubChem CID 44532229) has the molecular formula C31H34Cl2N4O2 and a molecular weight of 565.55 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
PubChem CID44532229
Molecular FormulaC31H34Cl2N4O2
Molecular Weight565.55 g/mol
Exact Mass564.21
IUPAC Name3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
SMILESO=C(NCCCCN1CCN(CC=Cc2ccccc2)CC1)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C31H34Cl2N4O2/c32-27-21-26(22-28(33)23-27)31(39)35-29-12-10-25(11-13-29)30(38)34-14-4-5-15-36-17-19-37(20-18-36)16-6-9-24-7-2-1-3-8-24/h1-3,6-13,21-23H,4-5,14-20H2,(H,34,38)(H,35,39)
InChIKeyVEYRNVFGHAWMNB-UHFFFAOYSA-N
XLogP6.09
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide 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 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide (CID 44532229) is 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide is O=C(NCCCCN1CCN(CC=Cc2ccccc2)CC1)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
The InChIKey is VEYRNVFGHAWMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O2/c32-27-21-26(22-28(33)23-27)31(39)35-29-12-10-25(11-13-29)30(38)34-14-4-5-15-36-17-19-37(20-18-36)16-6-9-24-7-2-1-3-8-24/h1-3,6-13,21-23H,4-5,14-20H2,(H,34,38)(H,35,39).
What are the key properties of 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide?
3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide has a molecular weight of 565.55 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 44532229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).