1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C22H41IN4O2 — CID 111755915

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C22H40N4O2.HI/c1-4-23-20(25-18-17-8-13-28-19(17)21(18,2)3)24-16-22(9-6-5-7-10-22)26-11-14-27-15-12-26;/h17-19H,4-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyUXDRKILYURRWTP-UHFFFAOYSA-N
MW520.50 g/mol
LogP3.01
Rot. Bonds5

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111755915) has the molecular formula C22H41IN4O2 and a molecular weight of 520.50 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111755915
Molecular FormulaC22H41IN4O2
Molecular Weight520.50 g/mol
Exact Mass520.23
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C22H40N4O2.HI/c1-4-23-20(25-18-17-8-13-28-19(17)21(18,2)3)24-16-22(9-6-5-7-10-22)26-11-14-27-15-12-26;/h17-19H,4-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyUXDRKILYURRWTP-UHFFFAOYSA-N
XLogP3.01
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 53.01
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

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111755916
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111003688
1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111755861
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-prop-2-ynylguanidine
CID 111003779
2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 119160533
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
CID 109492560
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 119145824
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402304
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111965992
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111003932
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 109438665

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111755915) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NC1C2CCOC2C1(C)C.I.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is UXDRKILYURRWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O2.HI/c1-4-23-20(25-18-17-8-13-28-19(17)21(18,2)3)24-16-22(9-6-5-7-10-22)26-11-14-27-15-12-26;/h17-19H,4-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 520.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111755915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).