2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C18H34N4O2 — CID 111623604

IUPAC2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C18H34N4O2/c1-7-10-19-17(21-13-15(23)22(5)6)20-12-14-9-8-11-24-16(14)18(2,3)4/h7,14,16H,1,8-13H2,2-6H3,(H2,19,20,21)
InChIKeyOUQBYJQYCFYZAC-UHFFFAOYSA-N
MW338.50 g/mol
LogP1.64
Rot. Bonds6

About 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111623604) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111623604
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Name2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C18H34N4O2/c1-7-10-19-17(21-13-15(23)22(5)6)20-12-14-9-8-11-24-16(14)18(2,3)4/h7,14,16H,1,8-13H2,2-6H3,(H2,19,20,21)
InChIKeyOUQBYJQYCFYZAC-UHFFFAOYSA-N
XLogP1.64
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036998
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
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)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111624445
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide
CID 111654858
3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497838
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111314956
N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110033568
3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid
CID 122002792
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111623207
N,N-dimethyl-2-[[(prop-2-enylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide
CID 109391266

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111623604) is 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=CCN/C(=N\CC(=O)N(C)C)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is OUQBYJQYCFYZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2/c1-7-10-19-17(21-13-15(23)22(5)6)20-12-14-9-8-11-24-16(14)18(2,3)4/h7,14,16H,1,8-13H2,2-6H3,(H2,19,20,21).
What are the key properties of 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 338.50 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111623604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).