1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine

C18H27N5 — CID 109465098

IUPAC1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCc2ccn[nH]2)cc1
InChIInChI=1S/C18H27N5/c1-5-14-6-8-15(9-7-14)18(2,3)13-21-17(19-4)20-12-16-10-11-22-23-16/h6-11H,5,12-13H2,1-4H3,(H,22,23)(H2,19,20,21)
InChIKeyXQIFFFLESAIAPI-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.61
Rot. Bonds6

About 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine

1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 109465098) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID109465098
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCc2ccn[nH]2)cc1
InChIInChI=1S/C18H27N5/c1-5-14-6-8-15(9-7-14)18(2,3)13-21-17(19-4)20-12-16-10-11-22-23-16/h6-11H,5,12-13H2,1-4H3,(H,22,23)(H2,19,20,21)
InChIKeyXQIFFFLESAIAPI-UHFFFAOYSA-N
XLogP2.61
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-methyl-1-(2-methyl-2-phenylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111948763
1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111231180
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109464914
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109464894
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109464975
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111320135
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 109464778
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109464831
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine;hydroiodide
CID 109464907
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109464953
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 109465032
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 109465046

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine (CID 109465098) is 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine is CCc1ccc(C(C)(C)CN/C(=N/C)NCc2ccn[nH]2)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is XQIFFFLESAIAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-5-14-6-8-15(9-7-14)18(2,3)13-21-17(19-4)20-12-16-10-11-22-23-16/h6-11H,5,12-13H2,1-4H3,(H,22,23)(H2,19,20,21).
What are the key properties of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine?
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 313.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 109465098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).