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

C28H36N4 — CID 118727098

IUPAC4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
SMILESc1ccc(C(CN2CCN(CCCCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H36N4/c1-3-11-26(12-4-1)28(27-13-5-2-6-14-27)24-32-20-18-31(19-21-32)17-8-7-15-29-22-25-10-9-16-30-23-25/h1-6,9-14,16,23,28-29H,7-8,15,17-22,24H2
InChIKeyJPYYXDCUWPMBRI-UHFFFAOYSA-N
MW428.62 g/mol
LogP4.40
Rot. Bonds11

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

4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine (PubChem CID 118727098) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
PubChem CID118727098
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Name4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
SMILESc1ccc(C(CN2CCN(CCCCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C28H36N4/c1-3-11-26(12-4-1)28(27-13-5-2-6-14-27)24-32-20-18-31(19-21-32)17-8-7-15-29-22-25-10-9-16-30-23-25/h1-6,9-14,16,23,28-29H,7-8,15,17-22,24H2
InChIKeyJPYYXDCUWPMBRI-UHFFFAOYSA-N
XLogP4.40
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.40
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 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine?
The IUPAC name of 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine (CID 118727098) is 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine?
The canonical SMILES for 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine is c1ccc(C(CN2CCN(CCCCNCc3cccnc3)CC2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine?
The InChIKey is JPYYXDCUWPMBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4/c1-3-11-26(12-4-1)28(27-13-5-2-6-14-27)24-32-20-18-31(19-21-32)17-8-7-15-29-22-25-10-9-16-30-23-25/h1-6,9-14,16,23,28-29H,7-8,15,17-22,24H2.
What are the key properties of 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine?
4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine has a molecular weight of 428.62 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 118727098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).