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

C18H34IN5 — CID 111954152

IUPAC1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCC1CCC(CN/C(=N/C)NCc2ccnn2C)CC1.I
InChIInChI=1S/C18H33N5.HI/c1-4-5-6-15-7-9-16(10-8-15)13-20-18(19-2)21-14-17-11-12-22-23(17)3;/h11-12,15-16H,4-10,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyRPNKLOHKWKRKIN-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.70
Rot. Bonds7

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

1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111954152) has the molecular formula C18H34IN5 and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111954152
Molecular FormulaC18H34IN5
Molecular Weight447.41 g/mol
Exact Mass447.19
IUPAC Name1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCC1CCC(CN/C(=N/C)NCc2ccnn2C)CC1.I
InChIInChI=1S/C18H33N5.HI/c1-4-5-6-15-7-9-16(10-8-15)13-20-18(19-2)21-14-17-11-12-22-23(17)3;/h11-12,15-16H,4-10,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyRPNKLOHKWKRKIN-UHFFFAOYSA-N
XLogP3.70
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.70
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

2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955772
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955773
1-(2-cyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111604969
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955032
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111392749
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-(2,2-dicyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111691019
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111956101
1-[(4-butylcyclohexyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428534
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111624440
1-(3-cyclopentyloxypropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956442

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111954152) is 1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCCCC1CCC(CN/C(=N/C)NCc2ccnn2C)CC1.I.
What is the InChIKey of 1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RPNKLOHKWKRKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5.HI/c1-4-5-6-15-7-9-16(10-8-15)13-20-18(19-2)21-14-17-11-12-22-23(17)3;/h11-12,15-16H,4-10,13-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 447.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).