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

C32H39ClN4O — CID 162651129

IUPAC3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C32H39ClN4O/c33-29-13-11-26(12-14-29)15-20-36-21-23-37(24-22-36)31-10-2-1-9-30(31)27-7-5-8-28(25-27)32(38)34-16-6-19-35-17-3-4-18-35/h1-2,5,7-14,25H,3-4,6,15-24H2,(H,34,38)
InChIKeyMPKOLPSKPQEKGE-UHFFFAOYSA-N
MW531.14 g/mol
LogP5.59
Rot. Bonds10

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

3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 162651129) has the molecular formula C32H39ClN4O and a molecular weight of 531.14 g/mol. Its IUPAC name is 3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID162651129
Molecular FormulaC32H39ClN4O
Molecular Weight531.14 g/mol
Exact Mass530.28
IUPAC Name3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C32H39ClN4O/c33-29-13-11-26(12-14-29)15-20-36-21-23-37(24-22-36)31-10-2-1-9-30(31)27-7-5-8-28(25-27)32(38)34-16-6-19-35-17-3-4-18-35/h1-2,5,7-14,25H,3-4,6,15-24H2,(H,34,38)
InChIKeyMPKOLPSKPQEKGE-UHFFFAOYSA-N
XLogP5.59
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.14
LogP ≤ 55.59
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-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 162651129) is 3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is MPKOLPSKPQEKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O/c33-29-13-11-26(12-14-29)15-20-36-21-23-37(24-22-36)31-10-2-1-9-30(31)27-7-5-8-28(25-27)32(38)34-16-6-19-35-17-3-4-18-35/h1-2,5,7-14,25H,3-4,6,15-24H2,(H,34,38).
What are the key properties of 3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
3-[2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 531.14 g/mol, XLogP of 5.59, 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-(4-chlorophenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 162651129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).