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

C16H23N5O — CID 111895445

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESCCOCCN/C(=N\C)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H23N5O/c1-3-22-12-10-18-16(17-2)19-13-14-9-11-21(20-14)15-7-5-4-6-8-15/h4-9,11H,3,10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyKSBJUSMUGULIPV-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.57
Rot. Bonds7

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

1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine (PubChem CID 111895445) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
PubChem CID111895445
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
SMILESCCOCCN/C(=N\C)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H23N5O/c1-3-22-12-10-18-16(17-2)19-13-14-9-11-21(20-14)15-7-5-4-6-8-15/h4-9,11H,3,10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyKSBJUSMUGULIPV-UHFFFAOYSA-N
XLogP1.57
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111895444
1-(3-ethoxypropyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111223721
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111397953
N,N-dimethyl-2-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 119133044
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 86781026
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368301
1-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227214
1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111894589
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368300
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377502
2-methyl-1-[2-(oxolan-2-yl)ethyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111875621

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine (CID 111895445) is 1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine is CCOCCN/C(=N\C)NCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
The InChIKey is KSBJUSMUGULIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-3-22-12-10-18-16(17-2)19-13-14-9-11-21(20-14)15-7-5-4-6-8-15/h4-9,11H,3,10,12-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine?
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine has a molecular weight of 301.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111895445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).