2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C16H30IN5 — CID 111904236

IUPAC2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC1CCCCC1C.I
InChIInChI=1S/C16H29N5.HI/c1-14-7-3-4-8-15(14)13-19-16(17-2)18-9-5-11-21-12-6-10-20-21;/h6,10,12,14-15H,3-5,7-9,11,13H2,1-2H3,(H2,17,18,19);1H
InChIKeyUNVHIZVJEKDAED-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.88
Rot. Bonds6

About 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111904236) has the molecular formula C16H30IN5 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111904236
Molecular FormulaC16H30IN5
Molecular Weight419.36 g/mol
Exact Mass419.15
IUPAC Name2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC1CCCCC1C.I
InChIInChI=1S/C16H29N5.HI/c1-14-7-3-4-8-15(14)13-19-16(17-2)18-9-5-11-21-12-6-10-20-21;/h6,10,12,14-15H,3-5,7-9,11,13H2,1-2H3,(H2,17,18,19);1H
InChIKeyUNVHIZVJEKDAED-UHFFFAOYSA-N
XLogP2.88
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904237
2-methyl-1-(oxolan-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111136571
1-(2-cyclopropylethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111604825
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904654
1-tert-butyl-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110967371
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111904643
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906510
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887268
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111388052
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903667
1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905804
2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906128

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111904236) is 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCC1CCCCC1C.I.
What is the InChIKey of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is UNVHIZVJEKDAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5.HI/c1-14-7-3-4-8-15(14)13-19-16(17-2)18-9-5-11-21-12-6-10-20-21;/h6,10,12,14-15H,3-5,7-9,11,13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 419.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111904236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).