2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

C21H40N4O2 — CID 111398031

IUPAC2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCC(CC)N1CCCC1=O
InChIInChI=1S/C21H40N4O2/c1-3-18(25-16-8-12-20(25)26)13-15-24-21(22-4-2)23-14-9-17-27-19-10-6-5-7-11-19/h18-19H,3-17H2,1-2H3,(H2,22,23,24)
InChIKeyGDKXENLTQWJJSS-UHFFFAOYSA-N
MW380.58 g/mol
LogP3.07
Rot. Bonds11

About 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (PubChem CID 111398031) has the molecular formula C21H40N4O2 and a molecular weight of 380.58 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
PubChem CID111398031
Molecular FormulaC21H40N4O2
Molecular Weight380.58 g/mol
Exact Mass380.32
IUPAC Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCC(CC)N1CCCC1=O
InChIInChI=1S/C21H40N4O2/c1-3-18(25-16-8-12-20(25)26)13-15-24-21(22-4-2)23-14-9-17-27-19-10-6-5-7-11-19/h18-19H,3-17H2,1-2H3,(H2,22,23,24)
InChIKeyGDKXENLTQWJJSS-UHFFFAOYSA-N
XLogP3.07
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111324482
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111371258
2-(3-cyclohexyloxypropyl)-1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine
CID 111501589
2-(3-cyclohexyloxypropyl)-1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111501588
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147878
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348361
1-cyclohexyl-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110958793
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
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 109469071
1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide
CID 110944371
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111410686

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (CID 111398031) is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is CCN/C(=N\CCCOC1CCCCC1)NCCC(CC)N1CCCC1=O.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The InChIKey is GDKXENLTQWJJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2/c1-3-18(25-16-8-12-20(25)26)13-15-24-21(22-4-2)23-14-9-17-27-19-10-6-5-7-11-19/h18-19H,3-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine has a molecular weight of 380.58 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is sourced from PubChem (CID 111398031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).