1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide

C21H27IN4O2 — CID 111791041

IUPAC1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H26N4O2.HI/c1-3-22-21(25-14-16-12-17(27-2)8-9-20(16)26)23-11-10-15-13-24-19-7-5-4-6-18(15)19;/h4-9,12-13,24,26H,3,10-11,14H2,1-2H3,(H2,22,23,25);1H
InChIKeyZWDPCDBBIZYQMN-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.80
Rot. Bonds7

About 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111791041) has the molecular formula C21H27IN4O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111791041
Molecular FormulaC21H27IN4O2
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC Name1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C21H26N4O2.HI/c1-3-22-21(25-14-16-12-17(27-2)8-9-20(16)26)23-11-10-15-13-24-19-7-5-4-6-18(15)19;/h4-9,12-13,24,26H,3,10-11,14H2,1-2H3,(H2,22,23,25);1H
InChIKeyZWDPCDBBIZYQMN-UHFFFAOYSA-N
XLogP3.80
TPSA81.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110995466
1-ethyl-3-[3-(1H-indol-3-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111753307
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
1-ethyl-2-[2-(1H-indol-3-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110996329
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-ethyl-3-hexyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792704
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111797589
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110995650
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110996661
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110997457
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110997224
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-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111791041) is 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ZWDPCDBBIZYQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.HI/c1-3-22-21(25-14-16-12-17(27-2)8-9-20(16)26)23-11-10-15-13-24-19-7-5-4-6-18(15)19;/h4-9,12-13,24,26H,3,10-11,14H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111791041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).