1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine

C18H27N5 — CID 111551678

IUPAC1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C18H27N5/c1-5-19-17(20-11-15-12-22-23(4)13-15)21-14-18(2,3)16-9-7-6-8-10-16/h6-10,12-13H,5,11,14H2,1-4H3,(H2,19,20,21)
InChIKeyRNALFRRAHNBYNA-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.45
Rot. Bonds6

About 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine

1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111551678) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111551678
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C18H27N5/c1-5-19-17(20-11-15-12-22-23(4)13-15)21-14-18(2,3)16-9-7-6-8-10-16/h6-10,12-13H,5,11,14H2,1-4H3,(H2,19,20,21)
InChIKeyRNALFRRAHNBYNA-UHFFFAOYSA-N
XLogP2.45
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.45
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-(2,3-diphenylpropyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 109389720
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111636862
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111321221
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111527776
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111174509
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111266524
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111948740
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
CID 111129039
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111656032
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111657018
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111551678) is 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cnn(C)c1)NCC(C)(C)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is RNALFRRAHNBYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-5-19-17(20-11-15-12-22-23(4)13-15)21-14-18(2,3)16-9-7-6-8-10-16/h6-10,12-13H,5,11,14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 313.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111551678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).