2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide

C11H22N4O — CID 90245492

IUPAC2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide
SMILESCNC(=O)C/N=C/C=C(\C)NCCN(C)C
InChIInChI=1S/C11H22N4O/c1-10(14-7-8-15(3)4)5-6-13-9-11(16)12-2/h5-6,14H,7-9H2,1-4H3,(H,12,16)/b10-5+,13-6+
InChIKeySOCITMZHSMPONN-OTSXPSDFSA-N
MW226.32 g/mol
LogP-0.14
Rot. Bonds7

About 2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide

2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide (PubChem CID 90245492) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide
PubChem CID90245492
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide
SMILESCNC(=O)C/N=C/C=C(\C)NCCN(C)C
InChIInChI=1S/C11H22N4O/c1-10(14-7-8-15(3)4)5-6-13-9-11(16)12-2/h5-6,14H,7-9H2,1-4H3,(H,12,16)/b10-5+,13-6+
InChIKeySOCITMZHSMPONN-OTSXPSDFSA-N
XLogP-0.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide?
The IUPAC name of 2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide (CID 90245492) is 2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide?
The canonical SMILES for 2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide is CNC(=O)C/N=C/C=C(\C)NCCN(C)C.
What is the InChIKey of 2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide?
The InChIKey is SOCITMZHSMPONN-OTSXPSDFSA-N. The full InChI is InChI=1S/C11H22N4O/c1-10(14-7-8-15(3)4)5-6-13-9-11(16)12-2/h5-6,14H,7-9H2,1-4H3,(H,12,16)/b10-5+,13-6+.
What are the key properties of 2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide?
2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide has a molecular weight of 226.32 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[2-(dimethylamino)ethylamino]but-2-enylidene]amino]-N-methylacetamide is sourced from PubChem (CID 90245492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).