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

C20H29N5 — CID 111256161

IUPAC2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1Cn1cccn1)NC1CCC(C)CC1
InChIInChI=1S/C20H29N5/c1-16-8-10-19(11-9-16)24-20(21-2)22-14-17-6-3-4-7-18(17)15-25-13-5-12-23-25/h3-7,12-13,16,19H,8-11,14-15H2,1-2H3,(H2,21,22,24)
InChIKeyFPCLBUPBFBNTLC-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.18
Rot. Bonds5

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

2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111256161) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111256161
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1Cn1cccn1)NC1CCC(C)CC1
InChIInChI=1S/C20H29N5/c1-16-8-10-19(11-9-16)24-20(21-2)22-14-17-6-3-4-7-18(17)15-25-13-5-12-23-25/h3-7,12-13,16,19H,8-11,14-15H2,1-2H3,(H2,21,22,24)
InChIKeyFPCLBUPBFBNTLC-UHFFFAOYSA-N
XLogP3.18
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclopentyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110992460
2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851581
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111849548
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851168
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851167
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109440098
1-cyclopropyl-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989312
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255952
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111256161) is 2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1Cn1cccn1)NC1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is FPCLBUPBFBNTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-16-8-10-19(11-9-16)24-20(21-2)22-14-17-6-3-4-7-18(17)15-25-13-5-12-23-25/h3-7,12-13,16,19H,8-11,14-15H2,1-2H3,(H2,21,22,24).
What are the key properties of 2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 339.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylcyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111256161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).