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

C18H29IN4 — CID 111178735

IUPAC1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCc1c[nH]c2cccc(C)c12.I
InChIInChI=1S/C18H28N4.HI/c1-5-19-18(22-11-13(2)3)20-10-9-15-12-21-16-8-6-7-14(4)17(15)16;/h6-8,12-13,21H,5,9-11H2,1-4H3,(H2,19,20,22);1H
InChIKeyKZVKIWKMZCBRCT-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.85
Rot. Bonds6

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

1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111178735) has the molecular formula C18H29IN4 and a molecular weight of 428.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111178735
Molecular FormulaC18H29IN4
Molecular Weight428.36 g/mol
Exact Mass428.14
IUPAC Name1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCc1c[nH]c2cccc(C)c12.I
InChIInChI=1S/C18H28N4.HI/c1-5-19-18(22-11-13(2)3)20-10-9-15-12-21-16-8-6-7-14(4)17(15)16;/h6-8,12-13,21H,5,9-11H2,1-4H3,(H2,19,20,22);1H
InChIKeyKZVKIWKMZCBRCT-UHFFFAOYSA-N
XLogP3.85
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.85
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-ethyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111781702
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110938671
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629471
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111355594
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111202119
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 109419875
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708309
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671446
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-pentylguanidine;hydroiodide
CID 111129462
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111635179
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111521700
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689693

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111178735) is 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCCc1c[nH]c2cccc(C)c12.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is KZVKIWKMZCBRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.HI/c1-5-19-18(22-11-13(2)3)20-10-9-15-12-21-16-8-6-7-14(4)17(15)16;/h6-8,12-13,21H,5,9-11H2,1-4H3,(H2,19,20,22);1H.
What are the key properties of 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111178735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).