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

C22H27N5 — CID 111198964

IUPAC2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C22H27N5/c1-23-22(24-13-6-12-19-8-3-2-4-9-19)25-17-20-10-5-11-21(16-20)18-27-15-7-14-26-27/h2-5,7-11,14-16H,6,12-13,17-18H2,1H3,(H2,23,24,25)
InChIKeySHSVHPWRXZYXFW-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.23
Rot. Bonds8

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

2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111198964) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111198964
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C22H27N5/c1-23-22(24-13-6-12-19-8-3-2-4-9-19)25-17-20-10-5-11-21(16-20)18-27-15-7-14-26-27/h2-5,7-11,14-16H,6,12-13,17-18H2,1H3,(H2,23,24,25)
InChIKeySHSVHPWRXZYXFW-UHFFFAOYSA-N
XLogP3.23
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111150795
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111345589
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111362598
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111340366
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694107
2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350775
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904295
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111411733
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111690932
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111375235

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111198964) is 2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCCc1ccccc1)NCc1cccc(Cn2cccn2)c1.
What is the InChIKey of 2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is SHSVHPWRXZYXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-23-22(24-13-6-12-19-8-3-2-4-9-19)25-17-20-10-5-11-21(16-20)18-27-15-7-14-26-27/h2-5,7-11,14-16H,6,12-13,17-18H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 361.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111198964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).