1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C16H22IN3O3 — CID 111337598

IUPAC1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(O)c(OC)c1)NCc1ccco1.I
InChIInChI=1S/C16H21N3O3.HI/c1-17-16(19-11-13-4-3-9-22-13)18-8-7-12-5-6-14(20)15(10-12)21-2;/h3-6,9-10,20H,7-8,11H2,1-2H3,(H2,17,18,19);1H
InChIKeyQTRPKSYMMBCPNA-UHFFFAOYSA-N
MW431.27 g/mol
LogP2.52
Rot. Bonds6

About 1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111337598) has the molecular formula C16H22IN3O3 and a molecular weight of 431.27 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111337598
Molecular FormulaC16H22IN3O3
Molecular Weight431.27 g/mol
Exact Mass431.07
IUPAC Name1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(O)c(OC)c1)NCc1ccco1.I
InChIInChI=1S/C16H21N3O3.HI/c1-17-16(19-11-13-4-3-9-22-13)18-8-7-12-5-6-14(20)15(10-12)21-2;/h3-6,9-10,20H,7-8,11H2,1-2H3,(H2,17,18,19);1H
InChIKeyQTRPKSYMMBCPNA-UHFFFAOYSA-N
XLogP2.52
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 52.52
H-Bond Donors ≤ 53
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

N-(furan-2-ylmethyl)-3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111589688
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111355519
2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111246098
1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111353973
1-(furan-2-ylmethyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110933741
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353818
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111355520
1-[2-(furan-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111355726
1-(furan-2-ylmethyl)-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110935472
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2954103
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793801
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111337598) is 1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(O)c(OC)c1)NCc1ccco1.I.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QTRPKSYMMBCPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.HI/c1-17-16(19-11-13-4-3-9-22-13)18-8-7-12-5-6-14(20)15(10-12)21-2;/h3-6,9-10,20H,7-8,11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 431.27 g/mol, XLogP of 2.52, 6 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-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111337598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).