1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

C15H21IN4O — CID 111356221

IUPAC1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCc1cccc(C)n1.I
InChIInChI=1S/C15H20N4O.HI/c1-12-5-3-6-13(19-12)11-18-15(16-2)17-9-8-14-7-4-10-20-14;/h3-7,10H,8-9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyOJYREJFDTSCNSJ-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.51
Rot. Bonds5

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

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111356221) has the molecular formula C15H21IN4O and a molecular weight of 400.26 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111356221
Molecular FormulaC15H21IN4O
Molecular Weight400.26 g/mol
Exact Mass400.08
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCc1cccc(C)n1.I
InChIInChI=1S/C15H20N4O.HI/c1-12-5-3-6-13(19-12)11-18-15(16-2)17-9-8-14-7-4-10-20-14;/h3-7,10H,8-9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyOJYREJFDTSCNSJ-UHFFFAOYSA-N
XLogP2.51
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 84590629
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933684
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111355284
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199905
1-[(2-ethylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111635870
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111169834
2-methyl-1-(3-methylbutyl)-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 110977871
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111533283
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111356768
1-[2-(furan-2-yl)ethyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111354404
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111353806
1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354355

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (CID 111356221) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCc1cccc(C)n1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is OJYREJFDTSCNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.HI/c1-12-5-3-6-13(19-12)11-18-15(16-2)17-9-8-14-7-4-10-20-14;/h3-7,10H,8-9,11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 400.26 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111356221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).