2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide

C22H46IN5O — CID 111397307

IUPAC2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCCCN1CCN(CC)CC1.I
InChIInChI=1S/C22H45N5O.HI/c1-3-23-22(25-14-10-20-28-21-11-6-5-7-12-21)24-13-8-9-15-27-18-16-26(4-2)17-19-27;/h21H,3-20H2,1-2H3,(H2,23,24,25);1H
InChIKeyZPIRGNVJHVZDNL-UHFFFAOYSA-N
MW523.55 g/mol
LogP3.32
Rot. Bonds12

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

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111397307) has the molecular formula C22H46IN5O and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111397307
Molecular FormulaC22H46IN5O
Molecular Weight523.55 g/mol
Exact Mass523.27
IUPAC Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCCCN1CCN(CC)CC1.I
InChIInChI=1S/C22H45N5O.HI/c1-3-23-22(25-14-10-20-28-21-11-6-5-7-12-21)24-13-8-9-15-27-18-16-26(4-2)17-19-27;/h21H,3-20H2,1-2H3,(H2,23,24,25);1H
InChIKeyZPIRGNVJHVZDNL-UHFFFAOYSA-N
XLogP3.32
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111397330
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111398063
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111397511
1-(3-cyclohexyloxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111398115
1-(2-cycloheptyloxyethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111576132
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111396851
2-(3-cyclopentylpropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111946547
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine
CID 111130454
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111397611
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628716
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111947612

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111397307) is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCOC1CCCCC1)NCCCCN1CCN(CC)CC1.I.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is ZPIRGNVJHVZDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N5O.HI/c1-3-23-22(25-14-10-20-28-21-11-6-5-7-12-21)24-13-8-9-15-27-18-16-26(4-2)17-19-27;/h21H,3-20H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide?
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 523.55 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111397307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).