3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide

C29H31Cl2N3O2 — CID 44532240

IUPAC3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide
SMILESCCc1ccccc1N1CCN(CCCC(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1
InChIInChI=1S/C29H31Cl2N3O2/c1-2-21-6-3-4-7-27(21)34-16-14-33(15-17-34)13-5-8-28(35)22-9-11-26(12-10-22)32-29(36)23-18-24(30)20-25(31)19-23/h3-4,6-7,9-12,18-20H,2,5,8,13-17H2,1H3,(H,32,36)
InChIKeyKQQQMCVSAGWUIT-UHFFFAOYSA-N
MW524.49 g/mol
LogP6.59
Rot. Bonds9

About 3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide

3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide (PubChem CID 44532240) has the molecular formula C29H31Cl2N3O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide
PubChem CID44532240
Molecular FormulaC29H31Cl2N3O2
Molecular Weight524.49 g/mol
Exact Mass523.18
IUPAC Name3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide
SMILESCCc1ccccc1N1CCN(CCCC(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1
InChIInChI=1S/C29H31Cl2N3O2/c1-2-21-6-3-4-7-27(21)34-16-14-33(15-17-34)13-5-8-28(35)22-9-11-26(12-10-22)32-29(36)23-18-24(30)20-25(31)19-23/h3-4,6-7,9-12,18-20H,2,5,8,13-17H2,1H3,(H,32,36)
InChIKeyKQQQMCVSAGWUIT-UHFFFAOYSA-N
XLogP6.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]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-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide (CID 44532240) is 3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide is CCc1ccccc1N1CCN(CCCC(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1.
What is the InChIKey of 3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide?
The InChIKey is KQQQMCVSAGWUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O2/c1-2-21-6-3-4-7-27(21)34-16-14-33(15-17-34)13-5-8-28(35)22-9-11-26(12-10-22)32-29(36)23-18-24(30)20-25(31)19-23/h3-4,6-7,9-12,18-20H,2,5,8,13-17H2,1H3,(H,32,36).
What are the key properties of 3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide?
3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide has a molecular weight of 524.49 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[4-[4-(2-ethylphenyl)piperazin-1-yl]butanoyl]phenyl]benzamide is sourced from PubChem (CID 44532240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).