2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

C22H41IN4O2 — CID 109406827

IUPAC2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
SMILESC/N=C(\NCC(CC(C)C)N1CCOCC1)NC1C2CCOC2C12CCCC2.I
InChIInChI=1S/C22H40N4O2.HI/c1-16(2)14-17(26-9-12-27-13-10-26)15-24-21(23-3)25-19-18-6-11-28-20(18)22(19)7-4-5-8-22;/h16-20H,4-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyISBBUYLLCWVYOD-UHFFFAOYSA-N
MW520.50 g/mol
LogP2.86
Rot. Bonds6

About 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (PubChem CID 109406827) has the molecular formula C22H41IN4O2 and a molecular weight of 520.50 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
PubChem CID109406827
Molecular FormulaC22H41IN4O2
Molecular Weight520.50 g/mol
Exact Mass520.23
IUPAC Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
SMILESC/N=C(\NCC(CC(C)C)N1CCOCC1)NC1C2CCOC2C12CCCC2.I
InChIInChI=1S/C22H40N4O2.HI/c1-16(2)14-17(26-9-12-27-13-10-26)15-24-21(23-3)25-19-18-6-11-28-20(18)22(19)7-4-5-8-22;/h16-20H,4-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyISBBUYLLCWVYOD-UHFFFAOYSA-N
XLogP2.86
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 52.86
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

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109406800
1-cyclohexyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110959205
2-methyl-1-(2-methylsulfanylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402606
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401008
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401040
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401258
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109404339
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392736
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402376
2-methyl-1-(4-methylsulfanylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109404002
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391356
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 119145738

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (CID 109406827) is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is C/N=C(\NCC(CC(C)C)N1CCOCC1)NC1C2CCOC2C12CCCC2.I.
What is the InChIKey of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The InChIKey is ISBBUYLLCWVYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O2.HI/c1-16(2)14-17(26-9-12-27-13-10-26)15-24-21(23-3)25-19-18-6-11-28-20(18)22(19)7-4-5-8-22;/h16-20H,4-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide has a molecular weight of 520.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109406827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).