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

C25H38IN5 — CID 111356985

IUPAC2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C25H37N5.HI/c1-3-26-25(27-15-16-30-19-17-29(4-2)18-20-30)28-21-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23;/h5-14,24H,3-4,15-21H2,1-2H3,(H2,26,27,28);1H
InChIKeyANTRASMTKXXIEE-UHFFFAOYSA-N
MW535.52 g/mol
LogP3.63
Rot. Bonds9

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

2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111356985) has the molecular formula C25H38IN5 and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111356985
Molecular FormulaC25H38IN5
Molecular Weight535.52 g/mol
Exact Mass535.22
IUPAC Name2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C25H37N5.HI/c1-3-26-25(27-15-16-30-19-17-29(4-2)18-20-30)28-21-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23;/h5-14,24H,3-4,15-21H2,1-2H3,(H2,26,27,28);1H
InChIKeyANTRASMTKXXIEE-UHFFFAOYSA-N
XLogP3.63
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.63
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-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659834
2-(2,2-diphenylethyl)-1,3-diethylguanidine
CID 110924816
1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111891564
2-(2,2-diphenylethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111357126
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403095
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111188142
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948169
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410294
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 109411078
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346824
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111356985) is 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ANTRASMTKXXIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5.HI/c1-3-26-25(27-15-16-30-19-17-29(4-2)18-20-30)28-21-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23;/h5-14,24H,3-4,15-21H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 535.52 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111356985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).