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

C21H38IN5O — CID 111170502

IUPAC1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H37N5O.HI/c1-5-22-21(23-12-11-19-7-9-20(27-4)10-8-19)24-17-18(3)26-15-13-25(6-2)14-16-26;/h7-10,18H,5-6,11-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyROTAKYBXFPYESE-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.44
Rot. Bonds9

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

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111170502) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111170502
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H37N5O.HI/c1-5-22-21(23-12-11-19-7-9-20(27-4)10-8-19)24-17-18(3)26-15-13-25(6-2)14-16-26;/h7-10,18H,5-6,11-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyROTAKYBXFPYESE-UHFFFAOYSA-N
XLogP2.44
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(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-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111409982
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022138
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111882274
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111353541
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781405
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111291622
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295220
3-[2-[[N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633215
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021468
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943250
1-ethyl-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111780371

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111170502) is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ROTAKYBXFPYESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-5-22-21(23-12-11-19-7-9-20(27-4)10-8-19)24-17-18(3)26-15-13-25(6-2)14-16-26;/h7-10,18H,5-6,11-17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111170502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).