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

C19H30IN5O2 — CID 111083672

IUPAC2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCOCCn1nc(C)c(C/N=C(\N)Nc2ccc(OC(C)C)cc2)c1C.I
InChIInChI=1S/C19H29N5O2.HI/c1-13(2)26-17-8-6-16(7-9-17)22-19(20)21-12-18-14(3)23-24(15(18)4)10-11-25-5;/h6-9,13H,10-12H2,1-5H3,(H3,20,21,22);1H
InChIKeyZGBVBYKERWFCJU-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.48
Rot. Bonds8

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

2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111083672) has the molecular formula C19H30IN5O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111083672
Molecular FormulaC19H30IN5O2
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC Name2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCOCCn1nc(C)c(C/N=C(\N)Nc2ccc(OC(C)C)cc2)c1C.I
InChIInChI=1S/C19H29N5O2.HI/c1-13(2)26-17-8-6-16(7-9-17)22-19(20)21-12-18-14(3)23-24(15(18)4)10-11-25-5;/h6-9,13H,10-12H2,1-5H3,(H3,20,21,22);1H
InChIKeyZGBVBYKERWFCJU-UHFFFAOYSA-N
XLogP3.48
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(2,6-diethylphenyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111083636
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111089855
1,1-diethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111083629
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
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 109491847
2-[(2-methylpyrimidin-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119119967
2-[(1-methylimidazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 119121582
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-phenylguanidine
CID 110914092
2-[(3-methyl-2-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111802395

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111083672) is 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is COCCn1nc(C)c(C/N=C(\N)Nc2ccc(OC(C)C)cc2)c1C.I.
What is the InChIKey of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is ZGBVBYKERWFCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.HI/c1-13(2)26-17-8-6-16(7-9-17)22-19(20)21-12-18-14(3)23-24(15(18)4)10-11-25-5;/h6-9,13H,10-12H2,1-5H3,(H3,20,21,22);1H.
What are the key properties of 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111083672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).