2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine

C26H32N4 — CID 118727096

IUPAC2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine
SMILESc1ccc(C(CN2CCN(CCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C26H32N4/c1-3-9-24(10-4-1)26(25-11-5-2-6-12-25)22-30-18-16-29(17-19-30)15-14-28-21-23-8-7-13-27-20-23/h1-13,20,26,28H,14-19,21-22H2
InChIKeyQNBPDELLJBJFAS-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.62
Rot. Bonds9

About 2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine

2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 118727096) has the molecular formula C26H32N4 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID118727096
Molecular FormulaC26H32N4
Molecular Weight400.57 g/mol
Exact Mass400.26
IUPAC Name2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine
SMILESc1ccc(C(CN2CCN(CCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C26H32N4/c1-3-9-24(10-4-1)26(25-11-5-2-6-12-25)22-30-18-16-29(17-19-30)15-14-28-21-23-8-7-13-27-20-23/h1-13,20,26,28H,14-19,21-22H2
InChIKeyQNBPDELLJBJFAS-UHFFFAOYSA-N
XLogP3.62
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.62
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 2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of 2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine (CID 118727096) is 2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine is c1ccc(C(CN2CCN(CCNCc3cccnc3)CC2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is QNBPDELLJBJFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4/c1-3-9-24(10-4-1)26(25-11-5-2-6-12-25)22-30-18-16-29(17-19-30)15-14-28-21-23-8-7-13-27-20-23/h1-13,20,26,28H,14-19,21-22H2.
What are the key properties of 2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine?
2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 400.57 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 118727096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).