2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C20H36IN5 — CID 111938458

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C20H35N5.HI/c1-5-21-20(23-16-19-8-7-17(3)15-18(19)4)22-9-10-25-13-11-24(6-2)12-14-25;/h7-8,15H,5-6,9-14,16H2,1-4H3,(H2,21,22,23);1H
InChIKeyIOIMTYXWXIISNB-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.61
Rot. Bonds7

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111938458) has the molecular formula C20H36IN5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111938458
Molecular FormulaC20H36IN5
Molecular Weight473.45 g/mol
Exact Mass473.20
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C20H35N5.HI/c1-5-21-20(23-16-19-8-7-17(3)15-18(19)4)22-9-10-25-13-11-24(6-2)12-14-25;/h7-8,15H,5-6,9-14,16H2,1-4H3,(H2,21,22,23);1H
InChIKeyIOIMTYXWXIISNB-UHFFFAOYSA-N
XLogP2.61
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.61
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

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111938459
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937787
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111937577
2-[(2,4-dimethylphenyl)methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111938610
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
1-[4-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111937942
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231746
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700652
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111937717
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111358982
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111937778
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659834

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111938458) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is IOIMTYXWXIISNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.HI/c1-5-21-20(23-16-19-8-7-17(3)15-18(19)4)22-9-10-25-13-11-24(6-2)12-14-25;/h7-8,15H,5-6,9-14,16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 473.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111938458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).