1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide

C20H32IN5O — CID 111083636

IUPAC1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1c(C)nn(CCOC)c1C.I
InChIInChI=1S/C20H31N5O.HI/c1-6-16-9-8-10-17(7-2)19(16)23-20(21)22-13-18-14(3)24-25(15(18)4)11-12-26-5;/h8-10H,6-7,11-13H2,1-5H3,(H3,21,22,23);1H
InChIKeyWCRHPRHNZGYVLU-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.82
Rot. Bonds8

About 1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111083636) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID111083636
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1c(C)nn(CCOC)c1C.I
InChIInChI=1S/C20H31N5O.HI/c1-6-16-9-8-10-17(7-2)19(16)23-20(21)22-13-18-14(3)24-25(15(18)4)11-12-26-5;/h8-10H,6-7,11-13H2,1-5H3,(H3,21,22,23);1H
InChIKeyWCRHPRHNZGYVLU-UHFFFAOYSA-N
XLogP3.82
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.82
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111083672
2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721465
2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-octylguanidine
CID 111083625
1,1-diethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111083629
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065272
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111083643
1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 111803616
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111036413
1-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide (CID 111083636) is 1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/Cc1c(C)nn(CCOC)c1C.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is WCRHPRHNZGYVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-6-16-9-8-10-17(7-2)19(16)23-20(21)22-13-18-14(3)24-25(15(18)4)11-12-26-5;/h8-10H,6-7,11-13H2,1-5H3,(H3,21,22,23);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111083636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).