1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C20H31IN6O — CID 111576082

IUPAC1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccc(-n2ccnc2)nc1.I
InChIInChI=1S/C20H30N6O.HI/c1-21-20(23-11-13-27-18-6-4-2-3-5-7-18)25-15-17-8-9-19(24-14-17)26-12-10-22-16-26;/h8-10,12,14,16,18H,2-7,11,13,15H2,1H3,(H2,21,23,25);1H
InChIKeyOESWUKKELILFGR-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.29
Rot. Bonds7

About 1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111576082) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111576082
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC Name1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccc(-n2ccnc2)nc1.I
InChIInChI=1S/C20H30N6O.HI/c1-21-20(23-11-13-27-18-6-4-2-3-5-7-18)25-15-17-8-9-19(24-14-17)26-12-10-22-16-26;/h8-10,12,14,16,18H,2-7,11,13,15H2,1H3,(H2,21,23,25);1H
InChIKeyOESWUKKELILFGR-UHFFFAOYSA-N
XLogP3.29
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-ethoxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111896198
1-[3-(cyclopropylmethoxy)propyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111392181
1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111576404
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401735
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418258
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244562
1-[2-(4-fluorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111229870
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178140
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136686
tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884924
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607985
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373235

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111576082) is 1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCc1ccc(-n2ccnc2)nc1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OESWUKKELILFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-21-20(23-11-13-27-18-6-4-2-3-5-7-18)25-15-17-8-9-19(24-14-17)26-12-10-22-16-26;/h8-10,12,14,16,18H,2-7,11,13,15H2,1H3,(H2,21,23,25);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111576082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).