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

C22H40N4O2 — CID 111755916

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C22H40N4O2/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)
InChIKeyJNQJLTUOUUBIRJ-UHFFFAOYSA-N
MW392.59 g/mol
LogP2.39
Rot. Bonds5

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

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111755916) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 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.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111755916
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C22H40N4O2/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)
InChIKeyJNQJLTUOUUBIRJ-UHFFFAOYSA-N
XLogP2.39
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 52.39
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'}

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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;hydroiodide
CID 111755915
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111003688
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
1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203
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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111755861
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 109438665
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-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
1-(4-ethoxybutyl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003305

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?
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 (CID 111755916) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
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?
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 is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NC1C2CCOC2C1(C)C.
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?
The InChIKey is JNQJLTUOUUBIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O2/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).
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?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 392.59 g/mol, XLogP of 2.39, 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 is sourced from PubChem (CID 111755916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).