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

C20H39N5O2 — CID 111716828

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC(CC)(CC)CCO
InChIInChI=1S/C20H39N5O2/c1-7-20(8-2,10-12-26)15-23-19(21-9-3)22-14-18-16(4)24-25(17(18)5)11-13-27-6/h26H,7-15H2,1-6H3,(H2,21,22,23)
InChIKeyCLDUZZURWLFQCW-UHFFFAOYSA-N
MW381.57 g/mol
LogP2.39
Rot. Bonds12

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

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine (PubChem CID 111716828) has the molecular formula C20H39N5O2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
PubChem CID111716828
Molecular FormulaC20H39N5O2
Molecular Weight381.57 g/mol
Exact Mass381.31
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC(CC)(CC)CCO
InChIInChI=1S/C20H39N5O2/c1-7-20(8-2,10-12-26)15-23-19(21-9-3)22-14-18-16(4)24-25(17(18)5)11-13-27-6/h26H,7-15H2,1-6H3,(H2,21,22,23)
InChIKeyCLDUZZURWLFQCW-UHFFFAOYSA-N
XLogP2.39
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 52.39
H-Bond Donors ≤ 53
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-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
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980353
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 109477710
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111404256
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111930019
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111592680
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111569003
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-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525049
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[3-(4-methoxyphenyl)butyl]guanidine
CID 111640716

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine (CID 111716828) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)NCC(CC)(CC)CCO.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
The InChIKey is CLDUZZURWLFQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O2/c1-7-20(8-2,10-12-26)15-23-19(21-9-3)22-14-18-16(4)24-25(17(18)5)11-13-27-6/h26H,7-15H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine has a molecular weight of 381.57 g/mol, XLogP of 2.39, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111716828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).