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

C20H25IN4 — CID 111100822

IUPAC1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCc2c[nH]c3cccc(C)c23)cc1C.I
InChIInChI=1S/C20H24N4.HI/c1-13-7-8-17(11-15(13)3)24-20(21)22-10-9-16-12-23-18-6-4-5-14(2)19(16)18;/h4-8,11-12,23H,9-10H2,1-3H3,(H3,21,22,24);1H
InChIKeyFOKLXZDZTBJFET-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.68
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111100822) has the molecular formula C20H25IN4 and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111100822
Molecular FormulaC20H25IN4
Molecular Weight448.35 g/mol
Exact Mass448.11
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCc2c[nH]c3cccc(C)c23)cc1C.I
InChIInChI=1S/C20H24N4.HI/c1-13-7-8-17(11-15(13)3)24-20(21)22-10-9-16-12-23-18-6-4-5-14(2)19(16)18;/h4-8,11-12,23H,9-10H2,1-3H3,(H3,21,22,24);1H
InChIKeyFOKLXZDZTBJFET-UHFFFAOYSA-N
XLogP4.68
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-dimethoxyphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111100846
1-(3,4-dimethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024605
1-cyclopropyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111100831
1-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111100810
2-[2-(2,4-difluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111801585
2-[2-(6-methyl-1H-indol-3-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111092490
2-[2-(1H-indol-3-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111024578
2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 110062382
1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024620
1-(3-methoxyphenyl)-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111092485
1-(4-methoxyphenyl)-2-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111808947
1-(3-ethylphenyl)-2-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031276

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111100822) is 1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCc2c[nH]c3cccc(C)c23)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is FOKLXZDZTBJFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4.HI/c1-13-7-8-17(11-15(13)3)24-20(21)22-10-9-16-12-23-18-6-4-5-14(2)19(16)18;/h4-8,11-12,23H,9-10H2,1-3H3,(H3,21,22,24);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111100822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).