1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C20H39IN4O2 — CID 119145809

IUPAC1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CN(CC(C)C)CCO1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C20H38N4O2.HI/c1-14(2)12-24-8-10-25-15(13-24)11-22-19(21-5)23-17-16-7-6-9-26-18(16)20(17,3)4;/h14-18H,6-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyOUAUCMNITPSGBG-UHFFFAOYSA-N
MW494.46 g/mol
LogP2.33
Rot. Bonds5

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 119145809) has the molecular formula C20H39IN4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
PubChem CID119145809
Molecular FormulaC20H39IN4O2
Molecular Weight494.46 g/mol
Exact Mass494.21
IUPAC Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CN(CC(C)C)CCO1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C20H38N4O2.HI/c1-14(2)12-24-8-10-25-15(13-24)11-22-19(21-5)23-17-16-7-6-9-26-18(16)20(17,3)4;/h14-18H,6-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyOUAUCMNITPSGBG-UHFFFAOYSA-N
XLogP2.33
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 52.33
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-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 119145751
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111919636
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111369917
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119162909
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 119145738
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111755885
1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119161051
2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
1-(cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119162955
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369903
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 119156705

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 119145809) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCC1CN(CC(C)C)CCO1)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is OUAUCMNITPSGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.HI/c1-14(2)12-24-8-10-25-15(13-24)11-22-19(21-5)23-17-16-7-6-9-26-18(16)20(17,3)4;/h14-18H,6-13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 494.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119145809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).