1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C17H33N5O — CID 111952757

IUPAC1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCOCCC(C)C
InChIInChI=1S/C17H33N5O/c1-7-18-17(19-9-11-23-10-8-13(2)3)20-12-16-14(4)21-22(6)15(16)5/h13H,7-12H2,1-6H3,(H2,18,19,20)
InChIKeyWWHCCVMJXZFUFN-UHFFFAOYSA-N
MW323.49 g/mol
LogP2.15
Rot. Bonds9

About 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952757) has the molecular formula C17H33N5O and a molecular weight of 323.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952757
Molecular FormulaC17H33N5O
Molecular Weight323.49 g/mol
Exact Mass323.27
IUPAC Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCOCCC(C)C
InChIInChI=1S/C17H33N5O/c1-7-18-17(19-9-11-23-10-8-13(2)3)20-12-16-14(4)21-22(6)15(16)5/h13H,7-12H2,1-6H3,(H2,18,19,20)
InChIKeyWWHCCVMJXZFUFN-UHFFFAOYSA-N
XLogP2.15
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 52.15
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-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951269
1-ethyl-3-(4-methylpentyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951171
1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111950659
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785408
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951784
ethyl 4-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]butanoate
CID 111951431
1-(2-bromoprop-2-enyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119151592
1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950841
1-[4-(diethylamino)butyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952532

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952757) is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCOCCC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is WWHCCVMJXZFUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O/c1-7-18-17(19-9-11-23-10-8-13(2)3)20-12-16-14(4)21-22(6)15(16)5/h13H,7-12H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 323.49 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).