1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

C18H27N5 — CID 111891221

IUPAC1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H27N5/c1-4-15(5-2)11-20-18(19-3)21-12-16-13-22-23(14-16)17-9-7-6-8-10-17/h6-10,13-15H,4-5,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyWFCUCJIXEXKZDQ-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.97
Rot. Bonds7

About 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111891221) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111891221
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H27N5/c1-4-15(5-2)11-20-18(19-3)21-12-16-13-22-23(14-16)17-9-7-6-8-10-17/h6-10,13-15H,4-5,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyWFCUCJIXEXKZDQ-UHFFFAOYSA-N
XLogP2.97
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.97
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'}

Analyze 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111891220
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111710822
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-hexyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111161492
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111182855
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111931142
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111898501

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111891221) is 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is CCC(CC)CN/C(=N\C)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is WFCUCJIXEXKZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-4-15(5-2)11-20-18(19-3)21-12-16-13-22-23(14-16)17-9-7-6-8-10-17/h6-10,13-15H,4-5,11-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 313.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111891221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).