1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C20H25IN4O2 — CID 111100846

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2c[nH]c3cccc(C)c23)cc1OC.I
InChIInChI=1S/C20H24N4O2.HI/c1-13-5-4-6-16-19(13)14(12-23-16)9-10-22-20(21)24-15-7-8-17(25-2)18(11-15)26-3;/h4-8,11-12,23H,9-10H2,1-3H3,(H3,21,22,24);1H
InChIKeyDBLICZYSPBKJTJ-UHFFFAOYSA-N
MW480.35 g/mol
LogP4.08
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111100846) has the molecular formula C20H25IN4O2 and a molecular weight of 480.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111100846
Molecular FormulaC20H25IN4O2
Molecular Weight480.35 g/mol
Exact Mass480.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2c[nH]c3cccc(C)c23)cc1OC.I
InChIInChI=1S/C20H24N4O2.HI/c1-13-5-4-6-16-19(13)14(12-23-16)9-10-22-20(21)24-15-7-8-17(25-2)18(11-15)26-3;/h4-8,11-12,23H,9-10H2,1-3H3,(H3,21,22,24);1H
InChIKeyDBLICZYSPBKJTJ-UHFFFAOYSA-N
XLogP4.08
TPSA84.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 54.08
H-Bond Donors ≤ 53
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-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111100822
1-(3,4-dimethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024605
1-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine;hydroiodide
CID 111071295
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381
2-[2-(1H-indol-3-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111024578
1-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111100810
1-cyclopropyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111100831
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
1-(4-methoxyphenyl)-2-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111808947
1-(3-methoxyphenyl)-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111092485

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111100846) is 1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2c[nH]c3cccc(C)c23)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is DBLICZYSPBKJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.HI/c1-13-5-4-6-16-19(13)14(12-23-16)9-10-22-20(21)24-15-7-8-17(25-2)18(11-15)26-3;/h4-8,11-12,23H,9-10H2,1-3H3,(H3,21,22,24);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111100846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).