3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine

C21H33N5O — CID 111289845

IUPAC3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C21H33N5O/c1-7-22-21(25(5)15-19-10-8-16(2)9-11-19)23-14-20-17(3)24-26(18(20)4)12-13-27-6/h8-11H,7,12-15H2,1-6H3,(H,22,23)
InChIKeyXTONKKIDCVQPOO-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.05
Rot. Bonds8

About 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine

3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine (PubChem CID 111289845) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
PubChem CID111289845
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C21H33N5O/c1-7-22-21(25(5)15-19-10-8-16(2)9-11-19)23-14-20-17(3)24-26(18(20)4)12-13-27-6/h8-11H,7,12-15H2,1-6H3,(H,22,23)
InChIKeyXTONKKIDCVQPOO-UHFFFAOYSA-N
XLogP3.05
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.05
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

3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299468
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine
CID 111288673
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272061
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289151
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-propylguanidine
CID 111228383
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
2,3-diethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288888
3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine
CID 111289341
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980353
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613184

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine (CID 111289845) is 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine?
The InChIKey is XTONKKIDCVQPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-7-22-21(25(5)15-19-10-8-16(2)9-11-19)23-14-20-17(3)24-26(18(20)4)12-13-27-6/h8-11H,7,12-15H2,1-6H3,(H,22,23).
What are the key properties of 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine?
3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine has a molecular weight of 371.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111289845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).