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

C20H29N5O — CID 109381896

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(-n2cccn2)cc1)N(C)CC1CCOC1
InChIInChI=1S/C20H29N5O/c1-3-21-20(24(2)15-18-10-14-26-16-18)22-12-9-17-5-7-19(8-6-17)25-13-4-11-23-25/h4-8,11,13,18H,3,9-10,12,14-16H2,1-2H3,(H,21,22)
InChIKeySAFRXKFGKZAJGY-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.35
Rot. Bonds7

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

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 109381896) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID109381896
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(-n2cccn2)cc1)N(C)CC1CCOC1
InChIInChI=1S/C20H29N5O/c1-3-21-20(24(2)15-18-10-14-26-16-18)22-12-9-17-5-7-19(8-6-17)25-13-4-11-23-25/h4-8,11,13,18H,3,9-10,12,14-16H2,1-2H3,(H,21,22)
InChIKeySAFRXKFGKZAJGY-UHFFFAOYSA-N
XLogP2.35
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109386552
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 109382020
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109384410
1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111159694
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
2-[2-(4-cyclopentyloxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382802
2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386388
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
3-ethyl-1-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385014
3-ethyl-1-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382037
3-ethyl-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383509

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 109381896) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN/C(=N\CCc1ccc(-n2cccn2)cc1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is SAFRXKFGKZAJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-3-21-20(24(2)15-18-10-14-26-16-18)22-12-9-17-5-7-19(8-6-17)25-13-4-11-23-25/h4-8,11,13,18H,3,9-10,12,14-16H2,1-2H3,(H,21,22).
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 355.49 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 109381896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).