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

C33H42N4O2 — CID 162669286

IUPAC3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESCOc1cccc(CCN2CCN(c3ccccc3-c3cccc(C(=O)NCCCN4CCCC4)c3)CC2)c1
InChIInChI=1S/C33H42N4O2/c1-39-30-12-6-9-27(25-30)15-20-36-21-23-37(24-22-36)32-14-3-2-13-31(32)28-10-7-11-29(26-28)33(38)34-16-8-19-35-17-4-5-18-35/h2-3,6-7,9-14,25-26H,4-5,8,15-24H2,1H3,(H,34,38)
InChIKeyIAALJSNKOBNYCL-UHFFFAOYSA-N
MW526.73 g/mol
LogP4.94
Rot. Bonds11

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

3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 162669286) has the molecular formula C33H42N4O2 and a molecular weight of 526.73 g/mol. Its IUPAC name is 3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID162669286
Molecular FormulaC33H42N4O2
Molecular Weight526.73 g/mol
Exact Mass526.33
IUPAC Name3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESCOc1cccc(CCN2CCN(c3ccccc3-c3cccc(C(=O)NCCCN4CCCC4)c3)CC2)c1
InChIInChI=1S/C33H42N4O2/c1-39-30-12-6-9-27(25-30)15-20-36-21-23-37(24-22-36)32-14-3-2-13-31(32)28-10-7-11-29(26-28)33(38)34-16-8-19-35-17-4-5-18-35/h2-3,6-7,9-14,25-26H,4-5,8,15-24H2,1H3,(H,34,38)
InChIKeyIAALJSNKOBNYCL-UHFFFAOYSA-N
XLogP4.94
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.73
LogP ≤ 54.94
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-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 162669286) is 3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is COc1cccc(CCN2CCN(c3ccccc3-c3cccc(C(=O)NCCCN4CCCC4)c3)CC2)c1.
What is the InChIKey of 3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is IAALJSNKOBNYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O2/c1-39-30-12-6-9-27(25-30)15-20-36-21-23-37(24-22-36)32-14-3-2-13-31(32)28-10-7-11-29(26-28)33(38)34-16-8-19-35-17-4-5-18-35/h2-3,6-7,9-14,25-26H,4-5,8,15-24H2,1H3,(H,34,38).
What are the key properties of 3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 526.73 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 162669286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).