2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C18H29IN6 — CID 111204279

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(-n2cccn2)c1)NC(C)CCC(C)C.I
InChIInChI=1S/C18H28N6.HI/c1-14(2)6-7-15(3)23-18(19-4)21-13-16-8-10-20-17(12-16)24-11-5-9-22-24;/h5,8-12,14-15H,6-7,13H2,1-4H3,(H2,19,21,23);1H
InChIKeyPKKQXEYBYBQMQK-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.38
Rot. Bonds7

About 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111204279) has the molecular formula C18H29IN6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111204279
Molecular FormulaC18H29IN6
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(-n2cccn2)c1)NC(C)CCC(C)C.I
InChIInChI=1S/C18H28N6.HI/c1-14(2)6-7-15(3)23-18(19-4)21-13-16-8-10-20-17(12-16)24-11-5-9-22-24;/h5,8-12,14-15H,6-7,13H2,1-4H3,(H2,19,21,23);1H
InChIKeyPKKQXEYBYBQMQK-UHFFFAOYSA-N
XLogP3.38
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
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'}

Analyze 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111000331
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204567
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111586138
1-(furan-2-ylmethyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 56801268
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204012
1-(2-ethylhexyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111127734
1-cyclopentyl-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110989663
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111182113
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111937165
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111902712
2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111418789
2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951480

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111204279) is 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(-n2cccn2)c1)NC(C)CCC(C)C.I.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is PKKQXEYBYBQMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.HI/c1-14(2)6-7-15(3)23-18(19-4)21-13-16-8-10-20-17(12-16)24-11-5-9-22-24;/h5,8-12,14-15H,6-7,13H2,1-4H3,(H2,19,21,23);1H.
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 456.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111204279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).