2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C26H34N6 — CID 111411733

IUPAC2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN2CCCCC2)cc1)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C26H34N6/c1-27-26(29-19-24-7-5-8-25(17-24)21-32-16-6-13-30-32)28-18-22-9-11-23(12-10-22)20-31-14-3-2-4-15-31/h5-13,16-17H,2-4,14-15,18-21H2,1H3,(H2,27,28,29)
InChIKeyVUPAVTSCDXUXDU-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.78
Rot. Bonds8

About 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111411733) has the molecular formula C26H34N6 and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111411733
Molecular FormulaC26H34N6
Molecular Weight430.60 g/mol
Exact Mass430.28
IUPAC Name2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN2CCCCC2)cc1)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C26H34N6/c1-27-26(29-19-24-7-5-8-25(17-24)21-32-16-6-13-30-32)28-18-22-9-11-23(12-10-22)20-31-14-3-2-4-15-31/h5-13,16-17H,2-4,14-15,18-21H2,1H3,(H2,27,28,29)
InChIKeyVUPAVTSCDXUXDU-UHFFFAOYSA-N
XLogP3.78
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227311
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227310
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111375235
1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111150795
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111345589
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111250476
2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111198964
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111004492
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111251740
2-methyl-1-(oxolan-2-ylmethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111138215
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904295

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111411733) is 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(CN2CCCCC2)cc1)NCc1cccc(Cn2cccn2)c1.
What is the InChIKey of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is VUPAVTSCDXUXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6/c1-27-26(29-19-24-7-5-8-25(17-24)21-32-16-6-13-30-32)28-18-22-9-11-23(12-10-22)20-31-14-3-2-4-15-31/h5-13,16-17H,2-4,14-15,18-21H2,1H3,(H2,27,28,29).
What are the key properties of 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 430.60 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111411733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).