1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C16H24IN5 — CID 111289268

IUPAC1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C16H23N5.HI/c1-13-5-7-14(8-6-13)12-20(3)16(17-2)18-11-15-9-10-19-21(15)4;/h5-10H,11-12H2,1-4H3,(H,17,18);1H
InChIKeyFZHPFXNVSKNOOB-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.55
Rot. Bonds4

About 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111289268) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111289268
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C16H23N5.HI/c1-13-5-7-14(8-6-13)12-20(3)16(17-2)18-11-15-9-10-19-21(15)4;/h5-10H,11-12H2,1-4H3,(H,17,18);1H
InChIKeyFZHPFXNVSKNOOB-UHFFFAOYSA-N
XLogP2.55
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111286943
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955898
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111241350
1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289186
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119131656
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289816
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111289719
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111622603
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111289698
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111289898
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111289268) is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnn1C)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is FZHPFXNVSKNOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-13-5-7-14(8-6-13)12-20(3)16(17-2)18-11-15-9-10-19-21(15)4;/h5-10H,11-12H2,1-4H3,(H,17,18);1H.
What are the key properties of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111289268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).