1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C15H20IN3O3 — CID 110935472

IUPAC1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccco1)NCc1cccc(OC)c1O.I
InChIInChI=1S/C15H19N3O3.HI/c1-16-15(18-10-12-6-4-8-21-12)17-9-11-5-3-7-13(20-2)14(11)19;/h3-8,19H,9-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyNGBYMSZNNCYHEE-UHFFFAOYSA-N
MW417.25 g/mol
LogP2.48
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110935472) has the molecular formula C15H20IN3O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110935472
Molecular FormulaC15H20IN3O3
Molecular Weight417.25 g/mol
Exact Mass417.05
IUPAC Name1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccco1)NCc1cccc(OC)c1O.I
InChIInChI=1S/C15H19N3O3.HI/c1-16-15(18-10-12-6-4-8-21-12)17-9-11-5-3-7-13(20-2)14(11)19;/h3-8,19H,9-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyNGBYMSZNNCYHEE-UHFFFAOYSA-N
XLogP2.48
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-(furan-2-ylmethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 110933655
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773549
1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111337598
2-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111564135
methyl 5-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 110934897
1-[2-(furan-2-yl)ethyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111355335
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111564793
1-[(2-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354768
1-(furan-2-ylmethyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110933741
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
1-[(2-ethylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111635870
2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111201806

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 110935472) is 1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccco1)NCc1cccc(OC)c1O.I.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NGBYMSZNNCYHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.HI/c1-16-15(18-10-12-6-4-8-21-12)17-9-11-5-3-7-13(20-2)14(11)19;/h3-8,19H,9-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 417.25 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110935472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).