N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C19H35IN4O2 — CID 119162117

IUPACN-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCCOC2C1(C)C)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H34N4O2.HI/c1-19(2)16(15-5-4-10-25-17(15)19)21-18(20-3)23-7-6-14(13-23)22-8-11-24-12-9-22;/h14-17H,4-13H2,1-3H3,(H,20,21);1H
InChIKeyOFRNCEQKWHDEBP-UHFFFAOYSA-N
MW478.42 g/mol
LogP1.79
Rot. Bonds2

About N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119162117) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119162117
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC NameN-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCCOC2C1(C)C)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H34N4O2.HI/c1-19(2)16(15-5-4-10-25-17(15)19)21-18(20-3)23-7-6-14(13-23)22-8-11-24-12-9-22;/h14-17H,4-13H2,1-3H3,(H,20,21);1H
InChIKeyOFRNCEQKWHDEBP-UHFFFAOYSA-N
XLogP1.79
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
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

4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 119163102
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443828
ethyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119161217
4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119162770
N'-methyl-N-(2-methylcyclopropyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726217
N'-ethyl-3-morpholin-4-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
CID 109405259
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162471
1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
CID 119145817
N-(cyclooctylmethyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728150
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 119162692
N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726608
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 N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 119162117) is N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NC1C2CCCOC2C1(C)C)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is OFRNCEQKWHDEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-19(2)16(15-5-4-10-25-17(15)19)21-18(20-3)23-7-6-14(13-23)22-8-11-24-12-9-22;/h14-17H,4-13H2,1-3H3,(H,20,21);1H.
What are the key properties of N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119162117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).