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

C20H31IN6 — CID 111947398

IUPAC1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCCC1)NCc1ccnc(-n2cccn2)c1.I
InChIInChI=1S/C20H30N6.HI/c1-21-20(23-11-5-9-17-7-3-2-4-8-17)24-16-18-10-13-22-19(15-18)26-14-6-12-25-26;/h6,10,12-15,17H,2-5,7-9,11,16H2,1H3,(H2,21,23,24);1H
InChIKeyFWIPFHADVQFXRI-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.91
Rot. Bonds7

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

1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111947398) has the molecular formula C20H31IN6 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111947398
Molecular FormulaC20H31IN6
Molecular Weight482.41 g/mol
Exact Mass482.17
IUPAC Name1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCCC1)NCc1ccnc(-n2cccn2)c1.I
InChIInChI=1S/C20H30N6.HI/c1-21-20(23-11-5-9-17-7-3-2-4-8-17)24-16-18-10-13-22-19(15-18)26-14-6-12-25-26;/h6,10,12-15,17H,2-5,7-9,11,16H2,1H3,(H2,21,23,24);1H
InChIKeyFWIPFHADVQFXRI-UHFFFAOYSA-N
XLogP3.91
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111947399
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111393140
1-(3-cyclohexylpropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111947692
1-cyclopentyl-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110989663
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111371511
2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111418789
2-methyl-1-(3-methylbutan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111000331
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111937165
1-(furan-2-ylmethyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 56801268
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111902712
N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111947664
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111653551

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111947398) is 1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCC1CCCCC1)NCc1ccnc(-n2cccn2)c1.I.
What is the InChIKey of 1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is FWIPFHADVQFXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6.HI/c1-21-20(23-11-5-9-17-7-3-2-4-8-17)24-16-18-10-13-22-19(15-18)26-14-6-12-25-26;/h6,10,12-15,17H,2-5,7-9,11,16H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylpropyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111947398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).