1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

C21H38IN5 — CID 111659834

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C21H37N5.HI/c1-5-22-21(23-10-11-26-14-12-25(6-2)13-15-26)24-17-19(4)20-9-7-8-18(3)16-20;/h7-9,16,19H,5-6,10-15,17H2,1-4H3,(H2,22,23,24);1H
InChIKeyKAJVYKJRQRQVAU-UHFFFAOYSA-N
MW487.47 g/mol
LogP2.91
Rot. Bonds8

About 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111659834) has the molecular formula C21H38IN5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111659834
Molecular FormulaC21H38IN5
Molecular Weight487.47 g/mol
Exact Mass487.22
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1cccc(C)c1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C21H37N5.HI/c1-5-22-21(23-10-11-26-14-12-25(6-2)13-15-26)24-17-19(4)20-9-7-8-18(3)16-20;/h7-9,16,19H,5-6,10-15,17H2,1-4H3,(H2,22,23,24);1H
InChIKeyKAJVYKJRQRQVAU-UHFFFAOYSA-N
XLogP2.91
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
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

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111660095
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111356985
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659463
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111659462
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659673
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659815
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711797
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774895
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111938458
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346824
1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111891564

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (CID 111659834) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)c1cccc(C)c1)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is KAJVYKJRQRQVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5.HI/c1-5-22-21(23-10-11-26-14-12-25(6-2)13-15-26)24-17-19(4)20-9-7-8-18(3)16-20;/h7-9,16,19H,5-6,10-15,17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 487.47 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111659834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).