3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C18H26N6O — CID 109384410

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)N(C)CC1CCOC1
InChIInChI=1S/C18H26N6O/c1-3-19-18(23(2)13-16-6-10-25-14-16)21-12-15-5-8-20-17(11-15)24-9-4-7-22-24/h4-5,7-9,11,16H,3,6,10,12-14H2,1-2H3,(H,19,21)
InChIKeyCVGVGDGLBMTYHB-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.70
Rot. Bonds6

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 109384410) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID109384410
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)N(C)CC1CCOC1
InChIInChI=1S/C18H26N6O/c1-3-19-18(23(2)13-16-6-10-25-14-16)21-12-15-5-8-20-17(11-15)24-9-4-7-22-24/h4-5,7-9,11,16H,3,6,10,12-14H2,1-2H3,(H,19,21)
InChIKeyCVGVGDGLBMTYHB-UHFFFAOYSA-N
XLogP1.70
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
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

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109383300
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 109381896
1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111158118
2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386297
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382738
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386227
3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381824
3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
CID 109385718
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382737
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 109386231

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 109384410) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is CVGVGDGLBMTYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-3-19-18(23(2)13-16-6-10-25-14-16)21-12-15-5-8-20-17(11-15)24-9-4-7-22-24/h4-5,7-9,11,16H,3,6,10,12-14H2,1-2H3,(H,19,21).
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 342.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 109384410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).