2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C16H32N4O — CID 110043917

IUPAC2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC(C)CCC(C)(C)C
InChIInChI=1S/C16H32N4O/c1-8-11-17-15(18-12-14(21)20(6)7)19-13(2)9-10-16(3,4)5/h8,13H,1,9-12H2,2-7H3,(H2,17,18,19)
InChIKeyTXMRIBKFPYLEEZ-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.01
Rot. Bonds7

About 2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110043917) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110043917
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC(C)CCC(C)(C)C
InChIInChI=1S/C16H32N4O/c1-8-11-17-15(18-12-14(21)20(6)7)19-13(2)9-10-16(3,4)5/h8,13H,1,9-12H2,2-7H3,(H2,17,18,19)
InChIKeyTXMRIBKFPYLEEZ-UHFFFAOYSA-N
XLogP2.01
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111195585
2-[[[5-(diethylamino)pentan-2-ylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110999511
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
2-[[[(2-methoxy-3,3-dimethylbutyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111548401
2-[[(5,5-dimethylhexan-2-ylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043891
2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044918
2-[[[1-(3,4-difluorophenyl)ethylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111324281
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036998
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 111908659

Frequently Asked Questions

What is the IUPAC name of 2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110043917) is 2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=CCN/C(=N\CC(=O)N(C)C)NC(C)CCC(C)(C)C.
What is the InChIKey of 2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is TXMRIBKFPYLEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O/c1-8-11-17-15(18-12-14(21)20(6)7)19-13(2)9-10-16(3,4)5/h8,13H,1,9-12H2,2-7H3,(H2,17,18,19).
What are the key properties of 2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 296.46 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110043917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).