1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C20H28IN3O5 — CID 111792462

IUPAC1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C20H27N3O5.HI/c1-6-21-20(22-12-13-9-15(25-2)7-8-16(13)24)23-14-10-17(26-3)19(28-5)18(11-14)27-4;/h7-11,24H,6,12H2,1-5H3,(H2,21,22,23);1H
InChIKeyUUPOSBCYWUCPNL-UHFFFAOYSA-N
MW517.36 g/mol
LogP3.62
Rot. Bonds8

About 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111792462) has the molecular formula C20H28IN3O5 and a molecular weight of 517.36 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111792462
Molecular FormulaC20H28IN3O5
Molecular Weight517.36 g/mol
Exact Mass517.11
IUPAC Name1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C20H27N3O5.HI/c1-6-21-20(22-12-13-9-15(25-2)7-8-16(13)24)23-14-10-17(26-3)19(28-5)18(11-14)27-4;/h7-11,24H,6,12H2,1-5H3,(H2,21,22,23);1H
InChIKeyUUPOSBCYWUCPNL-UHFFFAOYSA-N
XLogP3.62
TPSA93.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.36
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111793849
1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111790874
1-ethyl-3-hexyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792704
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792915
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111793505
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792200
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111797589
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109492614
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111791041
1-ethyl-2-[(1-methylcyclopentyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111761201
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111793679

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111792462) is 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is UUPOSBCYWUCPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5.HI/c1-6-21-20(22-12-13-9-15(25-2)7-8-16(13)24)23-14-10-17(26-3)19(28-5)18(11-14)27-4;/h7-11,24H,6,12H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 517.36 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111792462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).