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

C32H38Cl2N4O — CID 162657797

IUPAC3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C32H38Cl2N4O/c33-29-12-11-25(23-30(29)34)13-18-37-19-21-38(22-20-37)31-10-2-1-9-28(31)26-7-5-8-27(24-26)32(39)35-14-6-17-36-15-3-4-16-36/h1-2,5,7-12,23-24H,3-4,6,13-22H2,(H,35,39)
InChIKeyLUFJXLBJGLJMFZ-UHFFFAOYSA-N
MW565.59 g/mol
LogP6.24
Rot. Bonds10

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

3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 162657797) has the molecular formula C32H38Cl2N4O and a molecular weight of 565.59 g/mol. Its IUPAC name is 3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID162657797
Molecular FormulaC32H38Cl2N4O
Molecular Weight565.59 g/mol
Exact Mass564.24
IUPAC Name3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C32H38Cl2N4O/c33-29-12-11-25(23-30(29)34)13-18-37-19-21-38(22-20-37)31-10-2-1-9-28(31)26-7-5-8-27(24-26)32(39)35-14-6-17-36-15-3-4-16-36/h1-2,5,7-12,23-24H,3-4,6,13-22H2,(H,35,39)
InChIKeyLUFJXLBJGLJMFZ-UHFFFAOYSA-N
XLogP6.24
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 162657797) is 3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is LUFJXLBJGLJMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N4O/c33-29-12-11-25(23-30(29)34)13-18-37-19-21-38(22-20-37)31-10-2-1-9-28(31)26-7-5-8-27(24-26)32(39)35-14-6-17-36-15-3-4-16-36/h1-2,5,7-12,23-24H,3-4,6,13-22H2,(H,35,39).
What are the key properties of 3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 565.59 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 162657797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).