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

C21H33N5O — CID 111171665

IUPAC1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)NC(C)CCc1ccccc1
InChIInChI=1S/C21H33N5O/c1-16(11-12-19-9-7-6-8-10-19)24-21(22-4)23-15-20-17(2)25-26(18(20)3)13-14-27-5/h6-10,16H,11-15H2,1-5H3,(H2,22,23,24)
InChIKeyGDHMJKTYEWGYNW-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.83
Rot. Bonds9

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

1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111171665) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111171665
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)NC(C)CCc1ccccc1
InChIInChI=1S/C21H33N5O/c1-16(11-12-19-9-7-6-8-10-19)24-21(22-4)23-15-20-17(2)25-26(18(20)3)13-14-27-5/h6-10,16H,11-15H2,1-5H3,(H2,22,23,24)
InChIKeyGDHMJKTYEWGYNW-UHFFFAOYSA-N
XLogP2.83
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
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-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110945805
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676827
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686415
1-[1-(2,4-dichlorophenyl)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111310422
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851647
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852774
3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725044
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171807
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410783
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111406527
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171806
1-(2-ethylhexyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111127612

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (CID 111171665) is 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is C/N=C(\NCc1c(C)nn(CCOC)c1C)NC(C)CCc1ccccc1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is GDHMJKTYEWGYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-16(11-12-19-9-7-6-8-10-19)24-21(22-4)23-15-20-17(2)25-26(18(20)3)13-14-27-5/h6-10,16H,11-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 371.53 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111171665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).