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

C16H24IN5O — CID 111272644

IUPAC1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C16H23N5O.HI/c1-17-16(18-9-14-10-19-21(3)12-14)20(2)11-13-5-7-15(22-4)8-6-13;/h5-8,10,12H,9,11H2,1-4H3,(H,17,18);1H
InChIKeyVSOIYSRDVGDNNJ-UHFFFAOYSA-N
MW429.31 g/mol
LogP2.25
Rot. Bonds5

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

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111272644) has the molecular formula C16H24IN5O and a molecular weight of 429.31 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111272644
Molecular FormulaC16H24IN5O
Molecular Weight429.31 g/mol
Exact Mass429.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C16H23N5O.HI/c1-17-16(18-9-14-10-19-21(3)12-14)20(2)11-13-5-7-15(22-4)8-6-13;/h5-8,10,12H,9,11H2,1-4H3,(H,17,18);1H
InChIKeyVSOIYSRDVGDNNJ-UHFFFAOYSA-N
XLogP2.25
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
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-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272436
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271802

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111272644) is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cnn(C)c1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VSOIYSRDVGDNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.HI/c1-17-16(18-9-14-10-19-21(3)12-14)20(2)11-13-5-7-15(22-4)8-6-13;/h5-8,10,12H,9,11H2,1-4H3,(H,17,18);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 429.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111272644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).