1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide

C21H43IN4O2 — CID 111212460

IUPAC1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CC(C1CCOC1)N1CCOCC1)NCC.I
InChIInChI=1S/C21H42N4O2.HI/c1-4-6-7-8-9-18(3)24-21(22-5-2)23-16-20(19-10-13-27-17-19)25-11-14-26-15-12-25;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyBZVOKKOZSONELH-UHFFFAOYSA-N
MW510.51 g/mol
LogP3.26
Rot. Bonds11

About 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide

1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111212460) has the molecular formula C21H43IN4O2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
PubChem CID111212460
Molecular FormulaC21H43IN4O2
Molecular Weight510.51 g/mol
Exact Mass510.24
IUPAC Name1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CC(C1CCOC1)N1CCOCC1)NCC.I
InChIInChI=1S/C21H42N4O2.HI/c1-4-6-7-8-9-18(3)24-21(22-5-2)23-16-20(19-10-13-27-17-19)25-11-14-26-15-12-25;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyBZVOKKOZSONELH-UHFFFAOYSA-N
XLogP3.26
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.26
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

1-ethyl-3-heptan-2-yl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111195780
1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914121
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212512
1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111195537
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
CID 109437207
1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703504
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212368
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111000702
2-(cyclopropylmethyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195113
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 109482441
1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111002772
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-octan-2-ylguanidine;hydroiodide
CID 111212872

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide (CID 111212460) is 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N/CC(C1CCOC1)N1CCOCC1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is BZVOKKOZSONELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O2.HI/c1-4-6-7-8-9-18(3)24-21(22-5-2)23-16-20(19-10-13-27-17-19)25-11-14-26-15-12-25;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide?
1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 510.51 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111212460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).