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

C16H36IN5O — CID 111607626

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C16H35N5O.HI/c1-6-17-15(19-14-16(3,4)22-5)18-8-9-21-12-10-20(7-2)11-13-21;/h6-14H2,1-5H3,(H2,17,18,19);1H
InChIKeyVSTDGYKFOSZADH-UHFFFAOYSA-N
MW441.40 g/mol
LogP1.22
Rot. Bonds8

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

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (PubChem CID 111607626) has the molecular formula C16H36IN5O and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
PubChem CID111607626
Molecular FormulaC16H36IN5O
Molecular Weight441.40 g/mol
Exact Mass441.20
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C16H35N5O.HI/c1-6-17-15(19-14-16(3,4)22-5)18-8-9-21-12-10-20(7-2)11-13-21;/h6-14H2,1-5H3,(H2,17,18,19);1H
InChIKeyVSTDGYKFOSZADH-UHFFFAOYSA-N
XLogP1.22
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 51.22
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-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111607971
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111607546
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658320
1-ethyl-3-(2-methoxyethyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606699
1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111891564
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111608392
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111605270
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625465
2-(4-ethoxybutyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111945649
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111947612
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111607382
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111608209

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (CID 111607626) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The InChIKey is VSTDGYKFOSZADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O.HI/c1-6-17-15(19-14-16(3,4)22-5)18-8-9-21-12-10-20(7-2)11-13-21;/h6-14H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide has a molecular weight of 441.40 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111607626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).