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

C21H38IN5 — CID 111245042

IUPAC1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C21H37N5.HI/c1-5-22-21(24-16-20-9-7-18(3)8-10-20)23-15-19(4)17-26-13-11-25(6-2)12-14-26;/h7-10,19H,5-6,11-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyRANDNGPHJIVDJJ-UHFFFAOYSA-N
MW487.47 g/mol
LogP2.94
Rot. Bonds8

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

1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111245042) has the molecular formula C21H38IN5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111245042
Molecular FormulaC21H38IN5
Molecular Weight487.47 g/mol
Exact Mass487.22
IUPAC Name1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C21H37N5.HI/c1-5-22-21(24-16-20-9-7-18(3)8-10-20)23-15-19(4)17-26-13-11-25(6-2)12-14-26;/h7-10,19H,5-6,11-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyRANDNGPHJIVDJJ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111070476
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111177213
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111360411
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266450
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892965
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111243459
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111594030

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111245042) is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCC(C)CN1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RANDNGPHJIVDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5.HI/c1-5-22-21(24-16-20-9-7-18(3)8-10-20)23-15-19(4)17-26-13-11-25(6-2)12-14-26;/h7-10,19H,5-6,11-17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 487.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111245042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).