2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C24H31N5O — CID 111690932

IUPAC2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(Cn2cccn2)c1)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C24H31N5O/c1-24(2,3)30-22-12-6-5-11-21(22)17-27-23(25-4)26-16-19-9-7-10-20(15-19)18-29-14-8-13-28-29/h5-15H,16-18H2,1-4H3,(H2,25,26,27)
InChIKeyDGPIDSFQASSFLD-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.97
Rot. Bonds7

About 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111690932) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111690932
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(Cn2cccn2)c1)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C24H31N5O/c1-24(2,3)30-22-12-6-5-11-21(22)17-27-23(25-4)26-16-19-9-7-10-20(15-19)18-29-14-8-13-28-29/h5-15H,16-18H2,1-4H3,(H2,25,26,27)
InChIKeyDGPIDSFQASSFLD-UHFFFAOYSA-N
XLogP3.97
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.97
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-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111340366
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111375235
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111690973
1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111150795
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852125
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111362598
2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111198964
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111411733
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111345589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111690932) is 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(Cn2cccn2)c1)NCc1ccccc1OC(C)(C)C.
What is the InChIKey of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is DGPIDSFQASSFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-24(2,3)30-22-12-6-5-11-21(22)17-27-23(25-4)26-16-19-9-7-10-20(15-19)18-29-14-8-13-28-29/h5-15H,16-18H2,1-4H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 405.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111690932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).