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

C23H35N5O — CID 111854916

IUPAC1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C23H35N5O/c1-5-24-22(25-16-21-18(2)27-28(19(21)3)14-15-29-4)26-17-23(12-9-13-23)20-10-7-6-8-11-20/h6-8,10-11H,5,9,12-17H2,1-4H3,(H2,24,25,26)
InChIKeyALWOKWUVBNBOEZ-UHFFFAOYSA-N
MW397.57 g/mol
LogP3.32
Rot. Bonds9

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

1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine (PubChem CID 111854916) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
PubChem CID111854916
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C23H35N5O/c1-5-24-22(25-16-21-18(2)27-28(19(21)3)14-15-29-4)26-17-23(12-9-13-23)20-10-7-6-8-11-20/h6-8,10-11H,5,9,12-17H2,1-4H3,(H2,24,25,26)
InChIKeyALWOKWUVBNBOEZ-UHFFFAOYSA-N
XLogP3.32
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.32
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-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852774
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 109477710
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111010669
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
1-cyclohexyl-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110957354
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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013839
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111930019
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349057
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952605

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine (CID 111854916) is 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The InChIKey is ALWOKWUVBNBOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O/c1-5-24-22(25-16-21-18(2)27-28(19(21)3)14-15-29-4)26-17-23(12-9-13-23)20-10-7-6-8-11-20/h6-8,10-11H,5,9,12-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine has a molecular weight of 397.57 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 111854916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).