1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine

C29H36N4O — CID 127024906

IUPAC1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C29H36N4O/c1-22-2-6-26(7-3-22)29-28(18-27(19-32-29)34-21-24-10-12-30-13-11-24)25-8-4-23(5-9-25)20-33-16-14-31-15-17-33/h2-9,18-19,24,30-31H,10-17,20-21H2,1H3
InChIKeyXHOJAWAKZRYBIE-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.51
Rot. Bonds7

About 1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine

1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine (PubChem CID 127024906) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine
PubChem CID127024906
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C29H36N4O/c1-22-2-6-26(7-3-22)29-28(18-27(19-32-29)34-21-24-10-12-30-13-11-24)25-8-4-23(5-9-25)20-33-16-14-31-15-17-33/h2-9,18-19,24,30-31H,10-17,20-21H2,1H3
InChIKeyXHOJAWAKZRYBIE-UHFFFAOYSA-N
XLogP4.51
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine?
The IUPAC name of 1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine (CID 127024906) is 1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine is Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCNCC3)cc2)cc1.
What is the InChIKey of 1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine?
The InChIKey is XHOJAWAKZRYBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-22-2-6-26(7-3-22)29-28(18-27(19-32-29)34-21-24-10-12-30-13-11-24)25-8-4-23(5-9-25)20-33-16-14-31-15-17-33/h2-9,18-19,24,30-31H,10-17,20-21H2,1H3.
What are the key properties of 1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine?
1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine has a molecular weight of 456.63 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-pyridinyl]phenyl]methyl]piperazine is sourced from PubChem (CID 127024906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).