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

C21H27IN4O2 — CID 111024611

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCc2c[nH]c3ccccc23)cc1OC.I
InChIInChI=1S/C21H26N4O2.HI/c1-26-19-8-7-15(13-20(19)27-2)9-11-23-21(22)24-12-10-16-14-25-18-6-4-3-5-17(16)18;/h3-8,13-14,25H,9-12H2,1-2H3,(H3,22,23,24);1H
InChIKeyKOQFTIIATVUNAT-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.49
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111024611) has the molecular formula C21H27IN4O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111024611
Molecular FormulaC21H27IN4O2
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCc2c[nH]c3ccccc23)cc1OC.I
InChIInChI=1S/C21H26N4O2.HI/c1-26-19-8-7-15(13-20(19)27-2)9-11-23-21(22)24-12-10-16-14-25-18-6-4-3-5-17(16)18;/h3-8,13-14,25H,9-12H2,1-2H3,(H3,22,23,24);1H
InChIKeyKOQFTIIATVUNAT-UHFFFAOYSA-N
XLogP3.49
TPSA84.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.49
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

2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111044372
2-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111024581
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
2-[3-(1H-indol-3-yl)propyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 111108916
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)urea
CID 7616000
2-[2-(1H-indol-3-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111024578
1-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110996790
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110996329
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111807075
1-(3,4-dimethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024605
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110995407

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111024611) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CCc2c[nH]c3ccccc23)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is KOQFTIIATVUNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.HI/c1-26-19-8-7-15(13-20(19)27-2)9-11-23-21(22)24-12-10-16-14-25-18-6-4-3-5-17(16)18;/h3-8,13-14,25H,9-12H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111024611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).