1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine

C21H31N5 — CID 174836190

IUPAC1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine
SMILESC1CNCCN1.Cc1cc(-c2cccnc2)ccc1CN1CCNCC1
InChIInChI=1S/C17H21N3.C4H10N2/c1-14-11-15(16-3-2-6-19-12-16)4-5-17(14)13-20-9-7-18-8-10-20;1-2-6-4-3-5-1/h2-6,11-12,18H,7-10,13H2,1H3;5-6H,1-4H2
InChIKeyTVKPOXNMXHRQGP-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.64
Rot. Bonds3

About 1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine

1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine (PubChem CID 174836190) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine.

Molecular Properties

Compound Name1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine
PubChem CID174836190
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine
SMILESC1CNCCN1.Cc1cc(-c2cccnc2)ccc1CN1CCNCC1
InChIInChI=1S/C17H21N3.C4H10N2/c1-14-11-15(16-3-2-6-19-12-16)4-5-17(14)13-20-9-7-18-8-10-20;1-2-6-4-3-5-1/h2-6,11-12,18H,7-10,13H2,1H3;5-6H,1-4H2
InChIKeyTVKPOXNMXHRQGP-UHFFFAOYSA-N
XLogP1.64
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine?
The IUPAC name of 1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine (CID 174836190) is 1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine.
What is the SMILES notation for 1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine?
The canonical SMILES for 1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine is C1CNCCN1.Cc1cc(-c2cccnc2)ccc1CN1CCNCC1.
What is the InChIKey of 1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine?
The InChIKey is TVKPOXNMXHRQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3.C4H10N2/c1-14-11-15(16-3-2-6-19-12-16)4-5-17(14)13-20-9-7-18-8-10-20;1-2-6-4-3-5-1/h2-6,11-12,18H,7-10,13H2,1H3;5-6H,1-4H2.
What are the key properties of 1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine?
1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine has a molecular weight of 353.51 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-4-pyridin-3-ylphenyl)methyl]piperazine;piperazine is sourced from PubChem (CID 174836190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).