1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

C21H34N6O — CID 111718786

IUPAC1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(-n2nc(C)cc2C)nc1)C(C)C
InChIInChI=1S/C21H34N6O/c1-7-28-19(15(2)3)10-11-23-21(22-6)25-14-18-8-9-20(24-13-18)27-17(5)12-16(4)26-27/h8-9,12-13,15,19H,7,10-11,14H2,1-6H3,(H2,22,23,25)
InChIKeyLDCGQFWBAJGVOS-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.00
Rot. Bonds9

About 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (PubChem CID 111718786) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
PubChem CID111718786
Molecular FormulaC21H34N6O
Molecular Weight386.54 g/mol
Exact Mass386.28
IUPAC Name1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(-n2nc(C)cc2C)nc1)C(C)C
InChIInChI=1S/C21H34N6O/c1-7-28-19(15(2)3)10-11-23-21(22-6)25-14-18-8-9-20(24-13-18)27-17(5)12-16(4)26-27/h8-9,12-13,15,19H,7,10-11,14H2,1-6H3,(H2,22,23,25)
InChIKeyLDCGQFWBAJGVOS-UHFFFAOYSA-N
XLogP3.00
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111942643
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971706
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111717593
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345177
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590023
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181375
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403404
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111718783
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004754
tert-butyl N-[2-[[N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884197
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979961
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416330

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The IUPAC name of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (CID 111718786) is 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is CCOC(CCN/C(=N\C)NCc1ccc(-n2nc(C)cc2C)nc1)C(C)C.
What is the InChIKey of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The InChIKey is LDCGQFWBAJGVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O/c1-7-28-19(15(2)3)10-11-23-21(22-6)25-14-18-8-9-20(24-13-18)27-17(5)12-16(4)26-27/h8-9,12-13,15,19H,7,10-11,14H2,1-6H3,(H2,22,23,25).
What are the key properties of 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine has a molecular weight of 386.54 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is sourced from PubChem (CID 111718786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).