1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C12H22IN5 — CID 119140248

IUPAC1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cnn(C)c1)NCC1CCC1.I
InChIInChI=1S/C12H21N5.HI/c1-13-12(14-6-10-4-3-5-10)15-7-11-8-16-17(2)9-11;/h8-10H,3-7H2,1-2H3,(H2,13,14,15);1H
InChIKeyFMEQOOAAFOFMGZ-UHFFFAOYSA-N
MW363.25 g/mol
LogP1.50
Rot. Bonds4

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

1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119140248) has the molecular formula C12H22IN5 and a molecular weight of 363.25 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID119140248
Molecular FormulaC12H22IN5
Molecular Weight363.25 g/mol
Exact Mass363.09
IUPAC Name1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cnn(C)c1)NCC1CCC1.I
InChIInChI=1S/C12H21N5.HI/c1-13-12(14-6-10-4-3-5-10)15-7-11-8-16-17(2)9-11;/h8-10H,3-7H2,1-2H3,(H2,13,14,15);1H
InChIKeyFMEQOOAAFOFMGZ-UHFFFAOYSA-N
XLogP1.50
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
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-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551664
1-(3-cyclopentylpropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551512
2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559904
1-(4-cyclopentylbutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111608754
1-cyclopentyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 43370784
1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110973580
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111551529
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 75496430
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111564640
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111197149
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111230418
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 75468257

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 119140248) is 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cnn(C)c1)NCC1CCC1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is FMEQOOAAFOFMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5.HI/c1-13-12(14-6-10-4-3-5-10)15-7-11-8-16-17(2)9-11;/h8-10H,3-7H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 363.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).