2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide

C20H41IN4O2 — CID 111397511

IUPAC2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCCN1CCC(O)CC1.I
InChIInChI=1S/C20H40N4O2.HI/c1-2-21-20(22-12-6-14-24-15-10-18(25)11-16-24)23-13-7-17-26-19-8-4-3-5-9-19;/h18-19,25H,2-17H2,1H3,(H2,21,22,23);1H
InChIKeyKKUSAMCJKVOPAV-UHFFFAOYSA-N
MW496.48 g/mol
LogP2.75
Rot. Bonds10

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

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111397511) has the molecular formula C20H41IN4O2 and a molecular weight of 496.48 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111397511
Molecular FormulaC20H41IN4O2
Molecular Weight496.48 g/mol
Exact Mass496.23
IUPAC Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCCN1CCC(O)CC1.I
InChIInChI=1S/C20H40N4O2.HI/c1-2-21-20(22-12-6-14-24-15-10-18(25)11-16-24)23-13-7-17-26-19-8-4-3-5-9-19;/h18-19,25H,2-17H2,1H3,(H2,21,22,23);1H
InChIKeyKKUSAMCJKVOPAV-UHFFFAOYSA-N
XLogP2.75
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
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-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111398063
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111397307
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111397330
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111396851
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204685
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111397611
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111402186
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111261264
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111397561
2-(3-cyclohexyloxypropyl)-1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111501588
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904842

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111397511) is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOC1CCCCC1)NCCCN1CCC(O)CC1.I.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is KKUSAMCJKVOPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O2.HI/c1-2-21-20(22-12-6-14-24-15-10-18(25)11-16-24)23-13-7-17-26-19-8-4-3-5-9-19;/h18-19,25H,2-17H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide?
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 496.48 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111397511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).