1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C22H28IN5O — CID 111217550

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC)NCc1c(C)nn(-c2ccccc2)c1C.I
InChIInChI=1S/C22H27N5O.HI/c1-16-20(17(2)27(26-16)19-11-6-5-7-12-19)15-25-22(23-3)24-14-18-10-8-9-13-21(18)28-4;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyLGBRVBPXVCKQTE-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.98
Rot. Bonds6

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111217550) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111217550
Molecular FormulaC22H28IN5O
Molecular Weight505.40 g/mol
Exact Mass505.13
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC)NCc1c(C)nn(-c2ccccc2)c1C.I
InChIInChI=1S/C22H27N5O.HI/c1-16-20(17(2)27(26-16)19-11-6-5-7-12-19)15-25-22(23-3)24-14-18-10-8-9-13-21(18)28-4;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyLGBRVBPXVCKQTE-UHFFFAOYSA-N
XLogP3.98
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.98
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

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377629
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900584
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949677
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9436693
1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111177128
tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884699
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845504
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853489
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706899
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553874
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 19324823
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111217550) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1OC)NCc1c(C)nn(-c2ccccc2)c1C.I.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is LGBRVBPXVCKQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-16-20(17(2)27(26-16)19-11-6-5-7-12-19)15-25-22(23-3)24-14-18-10-8-9-13-21(18)28-4;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111217550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).