1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide

C20H25IN6O — CID 111418258

IUPAC1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCc1ccc(-n2ccnc2)nc1.I
InChIInChI=1S/C20H24N6O.HI/c1-21-20(23-10-5-13-27-18-6-3-2-4-7-18)25-15-17-8-9-19(24-14-17)26-12-11-22-16-26;/h2-4,6-9,11-12,14,16H,5,10,13,15H2,1H3,(H2,21,23,25);1H
InChIKeyOPYBAIJWOJBWBC-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.02
Rot. Bonds8

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

1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111418258) has the molecular formula C20H25IN6O and a molecular weight of 492.37 g/mol. Its IUPAC name is 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111418258
Molecular FormulaC20H25IN6O
Molecular Weight492.37 g/mol
Exact Mass492.11
IUPAC Name1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCc1ccc(-n2ccnc2)nc1.I
InChIInChI=1S/C20H24N6O.HI/c1-21-20(23-10-5-13-27-18-6-3-2-4-7-18)25-15-17-8-9-19(24-14-17)26-12-11-22-16-26;/h2-4,6-9,11-12,14,16H,5,10,13,15H2,1H3,(H2,21,23,25);1H
InChIKeyOPYBAIJWOJBWBC-UHFFFAOYSA-N
XLogP3.02
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.02
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-[(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-(2-phenylsulfanylethyl)guanidine
CID 111373235
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-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005179
1-[3-[di(propan-2-yl)amino]propyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111692329
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-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111173985
1-[2-(3-chlorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111358263
tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884924
1-(2-cycloheptyloxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111576082

Frequently Asked Questions

What is the IUPAC name of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111418258) is 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOc1ccccc1)NCc1ccc(-n2ccnc2)nc1.I.
What is the InChIKey of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is OPYBAIJWOJBWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O.HI/c1-21-20(23-10-5-13-27-18-6-3-2-4-7-18)25-15-17-8-9-19(24-14-17)26-12-11-22-16-26;/h2-4,6-9,11-12,14,16H,5,10,13,15H2,1H3,(H2,21,23,25);1H.
What are the key properties of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 492.37 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111418258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).