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

C27H34N4 — CID 118727097

IUPAC3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESc1ccc(C(CN2CCN(CCCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H34N4/c1-3-10-25(11-4-1)27(26-12-5-2-6-13-26)23-31-19-17-30(18-20-31)16-8-15-29-22-24-9-7-14-28-21-24/h1-7,9-14,21,27,29H,8,15-20,22-23H2
InChIKeyIQMUSOSXSKWCIX-UHFFFAOYSA-N
MW414.60 g/mol
LogP4.01
Rot. Bonds10

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

3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine (PubChem CID 118727097) has the molecular formula C27H34N4 and a molecular weight of 414.60 g/mol. Its IUPAC name is 3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine
PubChem CID118727097
Molecular FormulaC27H34N4
Molecular Weight414.60 g/mol
Exact Mass414.28
IUPAC Name3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESc1ccc(C(CN2CCN(CCCNCc3cccnc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H34N4/c1-3-10-25(11-4-1)27(26-12-5-2-6-13-26)23-31-19-17-30(18-20-31)16-8-15-29-22-24-9-7-14-28-21-24/h1-7,9-14,21,27,29H,8,15-20,22-23H2
InChIKeyIQMUSOSXSKWCIX-UHFFFAOYSA-N
XLogP4.01
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.01
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-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine (CID 118727097) is 3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine is c1ccc(C(CN2CCN(CCCNCc3cccnc3)CC2)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine?
The InChIKey is IQMUSOSXSKWCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4/c1-3-10-25(11-4-1)27(26-12-5-2-6-13-26)23-31-19-17-30(18-20-31)16-8-15-29-22-24-9-7-14-28-21-24/h1-7,9-14,21,27,29H,8,15-20,22-23H2.
What are the key properties of 3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine?
3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine has a molecular weight of 414.60 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 118727097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).