1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide

C21H26IN5O2 — CID 111217042

IUPAC1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccn(-c2ccc(OC)cc2)n1)NCc1ccccc1OC.I
InChIInChI=1S/C21H25N5O2.HI/c1-22-21(23-14-16-6-4-5-7-20(16)28-3)24-15-17-12-13-26(25-17)18-8-10-19(27-2)11-9-18;/h4-13H,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyOVQZMINLGJQLKQ-UHFFFAOYSA-N
MW507.38 g/mol
LogP3.37
Rot. Bonds7

About 1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111217042) has the molecular formula C21H26IN5O2 and a molecular weight of 507.38 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111217042
Molecular FormulaC21H26IN5O2
Molecular Weight507.38 g/mol
Exact Mass507.11
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccn(-c2ccc(OC)cc2)n1)NCc1ccccc1OC.I
InChIInChI=1S/C21H25N5O2.HI/c1-22-21(23-14-16-6-4-5-7-20(16)28-3)24-15-17-12-13-26(25-17)18-8-10-19(27-2)11-9-18;/h4-13H,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyOVQZMINLGJQLKQ-UHFFFAOYSA-N
XLogP3.37
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 53.37
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-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227214
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368300
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368301
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259009
1-(furan-2-ylmethyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 75493916
1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111877072
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111589898
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377502
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420771
1-(3-ethoxypropyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111223721
1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111717579
tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886780

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 111217042) is 1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccn(-c2ccc(OC)cc2)n1)NCc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OVQZMINLGJQLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.HI/c1-22-21(23-14-16-6-4-5-7-20(16)28-3)24-15-17-12-13-26(25-17)18-8-10-19(27-2)11-9-18;/h4-13H,14-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111217042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).