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

C20H35ClIN5 — CID 111882274

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1ccccc1Cl.I
InChIInChI=1S/C20H34ClN5.HI/c1-4-22-20(23-11-10-18-8-6-7-9-19(18)21)24-16-17(3)26-14-12-25(5-2)13-15-26;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyRPYFVERZEBWUSC-UHFFFAOYSA-N
MW507.89 g/mol
LogP3.08
Rot. Bonds8

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

1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111882274) has the molecular formula C20H35ClIN5 and a molecular weight of 507.89 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111882274
Molecular FormulaC20H35ClIN5
Molecular Weight507.89 g/mol
Exact Mass507.16
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1ccccc1Cl.I
InChIInChI=1S/C20H34ClN5.HI/c1-4-22-20(23-11-10-18-8-6-7-9-19(18)21)24-16-17(3)26-14-12-25(5-2)13-15-26;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyRPYFVERZEBWUSC-UHFFFAOYSA-N
XLogP3.08
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.89
LogP ≤ 53.08
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-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111883048
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111353541
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111883291
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170502
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111213416
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972581
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111887860
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943250
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362589
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111409982
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322396
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111007182

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111882274) is 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1ccccc1Cl.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is RPYFVERZEBWUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5.HI/c1-4-22-20(23-11-10-18-8-6-7-9-19(18)21)24-16-17(3)26-14-12-25(5-2)13-15-26;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 507.89 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111882274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).