2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide

C21H27IN6 — CID 111343248

IUPAC2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)nc1)NCC(C)c1ccccc1.I
InChIInChI=1S/C21H26N6.HI/c1-16(19-7-5-4-6-8-19)13-25-21(22-3)26-15-18-9-10-20(24-14-18)27-12-11-23-17(27)2;/h4-12,14,16H,13,15H2,1-3H3,(H2,22,25,26);1H
InChIKeySNYFWAIKPCHONW-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.66
Rot. Bonds6

About 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide

2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111343248) has the molecular formula C21H27IN6 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111343248
Molecular FormulaC21H27IN6
Molecular Weight490.39 g/mol
Exact Mass490.13
IUPAC Name2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)nc1)NCC(C)c1ccccc1.I
InChIInChI=1S/C21H26N6.HI/c1-16(19-7-5-4-6-8-19)13-25-21(22-3)26-15-18-9-10-20(24-14-18)27-12-11-23-17(27)2;/h4-12,14,16H,13,15H2,1-3H3,(H2,22,25,26);1H
InChIKeySNYFWAIKPCHONW-UHFFFAOYSA-N
XLogP3.66
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.66
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'}

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Related Compounds

2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111343249
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000550
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111677770
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852666
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421042
1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111160866
1-tert-butyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110964469
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111971367
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111291953
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111347263
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111956566
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626637

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111343248) is 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(-n2ccnc2C)nc1)NCC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is SNYFWAIKPCHONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6.HI/c1-16(19-7-5-4-6-8-19)13-25-21(22-3)26-15-18-9-10-20(24-14-18)27-12-11-23-17(27)2;/h4-12,14,16H,13,15H2,1-3H3,(H2,22,25,26);1H.
What are the key properties of 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111343248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).