1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C24H33IN4O2 — CID 110995982

IUPAC1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N\C)NCCc2c[nH]c3ccccc23)c1.I
InChIInChI=1S/C24H32N4O2.HI/c1-3-29-13-14-30-18-20-8-6-7-19(15-20)16-28-24(25-2)26-12-11-21-17-27-23-10-5-4-9-22(21)23;/h4-10,15,17,27H,3,11-14,16,18H2,1-2H3,(H2,25,26,28);1H
InChIKeyFRKOOOXKTZGHMH-UHFFFAOYSA-N
MW536.46 g/mol
LogP4.25
Rot. Bonds11

About 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110995982) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110995982
Molecular FormulaC24H33IN4O2
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC Name1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOCCOCc1cccc(CN/C(=N\C)NCCc2c[nH]c3ccccc23)c1.I
InChIInChI=1S/C24H32N4O2.HI/c1-3-29-13-14-30-18-20-8-6-7-19(15-20)16-28-24(25-2)26-12-11-21-17-27-23-10-5-4-9-22(21)23;/h4-10,15,17,27H,3,11-14,16,18H2,1-2H3,(H2,25,26,28);1H
InChIKeyFRKOOOXKTZGHMH-UHFFFAOYSA-N
XLogP4.25
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 110996281
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229435
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110996583
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110996215
N-[3-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110996002
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110915556
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 110995203
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111779671
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406632
1-[(3-chlorophenyl)methyl]-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176834
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111888071

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110995982) is 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is CCOCCOCc1cccc(CN/C(=N\C)NCCc2c[nH]c3ccccc23)c1.I.
What is the InChIKey of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is FRKOOOXKTZGHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-3-29-13-14-30-18-20-8-6-7-19(15-20)16-28-24(25-2)26-12-11-21-17-27-23-10-5-4-9-22(21)23;/h4-10,15,17,27H,3,11-14,16,18H2,1-2H3,(H2,25,26,28);1H.
What are the key properties of 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110995982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).