2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H35IN4O3 — CID 119161509

IUPAC2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCO1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C19H34N4O3.HI/c1-19(2)16(14-8-6-10-26-17(14)19)22-18(21-12-15(24)23(3)4)20-11-13-7-5-9-25-13;/h13-14,16-17H,5-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyVKDOMHLVEBQEBZ-UHFFFAOYSA-N
MW494.42 g/mol
LogP1.61
Rot. Bonds5

About 2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 119161509) has the molecular formula C19H35IN4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID119161509
Molecular FormulaC19H35IN4O3
Molecular Weight494.42 g/mol
Exact Mass494.18
IUPAC Name2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCO1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C19H34N4O3.HI/c1-19(2)16(14-8-6-10-26-17(14)19)22-18(21-12-15(24)23(3)4)20-11-13-7-5-9-25-13;/h13-14,16-17H,5-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyVKDOMHLVEBQEBZ-UHFFFAOYSA-N
XLogP1.61
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 51.61
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-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119145795
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 119141513
2-[[(cyclopent-3-en-1-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047195
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048810
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111542211
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111654805
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
2-[[[(1,1-dioxothiolan-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893738
2-[[(butan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492222
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(pentylamino)methylidene]amino]acetamide
CID 111538255
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536

Frequently Asked Questions

What is the IUPAC name of 2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 119161509) is 2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCCO1)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VKDOMHLVEBQEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3.HI/c1-19(2)16(14-8-6-10-26-17(14)19)22-18(21-12-15(24)23(3)4)20-11-13-7-5-9-25-13;/h13-14,16-17H,5-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 119161509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).