3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C33H37Cl2N5O — CID 162668924

IUPAC3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESN#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C33H37Cl2N5O/c34-30-9-8-25(22-31(30)35)10-15-39-16-18-40(19-17-39)32-7-2-1-6-29(32)27-20-26(24-36)21-28(23-27)33(41)37-11-5-14-38-12-3-4-13-38/h1-2,6-9,20-23H,3-5,10-19H2,(H,37,41)
InChIKeyUOFQGOWSZWZKPR-UHFFFAOYSA-N
MW590.60 g/mol
LogP6.11
Rot. Bonds10

About 3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 162668924) has the molecular formula C33H37Cl2N5O and a molecular weight of 590.60 g/mol. Its IUPAC name is 3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID162668924
Molecular FormulaC33H37Cl2N5O
Molecular Weight590.60 g/mol
Exact Mass589.24
IUPAC Name3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESN#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C33H37Cl2N5O/c34-30-9-8-25(22-31(30)35)10-15-39-16-18-40(19-17-39)32-7-2-1-6-29(32)27-20-26(24-36)21-28(23-27)33(41)37-11-5-14-38-12-3-4-13-38/h1-2,6-9,20-23H,3-5,10-19H2,(H,37,41)
InChIKeyUOFQGOWSZWZKPR-UHFFFAOYSA-N
XLogP6.11
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 162668924) is 3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is N#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is UOFQGOWSZWZKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O/c34-30-9-8-25(22-31(30)35)10-15-39-16-18-40(19-17-39)32-7-2-1-6-29(32)27-20-26(24-36)21-28(23-27)33(41)37-11-5-14-38-12-3-4-13-38/h1-2,6-9,20-23H,3-5,10-19H2,(H,37,41).
What are the key properties of 3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 590.60 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 162668924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).