4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide

C29H30Cl2N4O2 — CID 25126504

IUPAC4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1cccc(N2CCCC2)c1)c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C29H30Cl2N4O2/c30-26-7-4-8-27(31)25(26)20-28(36)35-17-15-34(16-18-35)23-11-9-21(10-12-23)29(37)32-22-5-3-6-24(19-22)33-13-1-2-14-33/h3-12,19H,1-2,13-18,20H2,(H,32,37)
InChIKeyJLLFTWBOYKVBAC-UHFFFAOYSA-N
MW537.49 g/mol
LogP5.74
Rot. Bonds6

About 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide

4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 25126504) has the molecular formula C29H30Cl2N4O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide
PubChem CID25126504
Molecular FormulaC29H30Cl2N4O2
Molecular Weight537.49 g/mol
Exact Mass536.17
IUPAC Name4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1cccc(N2CCCC2)c1)c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C29H30Cl2N4O2/c30-26-7-4-8-27(31)25(26)20-28(36)35-17-15-34(16-18-35)23-11-9-21(10-12-23)29(37)32-22-5-3-6-24(19-22)33-13-1-2-14-33/h3-12,19H,1-2,13-18,20H2,(H,32,37)
InChIKeyJLLFTWBOYKVBAC-UHFFFAOYSA-N
XLogP5.74
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-[(3,5-difluorophenyl)methyl]benzamide
CID 58258335
4-[4-[2-[2,6-dichloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetyl]piperazin-1-yl]-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 44546675
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
N-(3-fluorophenyl)-4-pyrrolidin-1-ylbenzamide
CID 110295195
N-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 113078225
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
4-(prop-2-enylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55813935
2-(2-chloro-6-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8779418
4-N-(3-morpholin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 86821841
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide (CID 25126504) is 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1cccc(N2CCCC2)c1)c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is JLLFTWBOYKVBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O2/c30-26-7-4-8-27(31)25(26)20-28(36)35-17-15-34(16-18-35)23-11-9-21(10-12-23)29(37)32-22-5-3-6-24(19-22)33-13-1-2-14-33/h3-12,19H,1-2,13-18,20H2,(H,32,37).
What are the key properties of 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide?
4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 537.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 25126504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).