4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide

C15H22N2O — CID 91542652

IUPAC4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide
SMILESC=CC(=CC(=C)C=CC)NC(=O)C=CCN(C)C
InChIInChI=1S/C15H22N2O/c1-6-9-13(3)12-14(7-2)16-15(18)10-8-11-17(4)5/h6-10,12H,2-3,11H2,1,4-5H3,(H,16,18)
InChIKeyURPHEQKNEPUTGA-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.42
Rot. Bonds7

About 4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide

4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide (PubChem CID 91542652) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide
PubChem CID91542652
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide
SMILESC=CC(=CC(=C)C=CC)NC(=O)C=CCN(C)C
InChIInChI=1S/C15H22N2O/c1-6-9-13(3)12-14(7-2)16-15(18)10-8-11-17(4)5/h6-10,12H,2-3,11H2,1,4-5H3,(H,16,18)
InChIKeyURPHEQKNEPUTGA-UHFFFAOYSA-N
XLogP2.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-N-methylmyosmine
CID 52944012
6-hydroxy-N-methylmyosmine(1+)
CID 91820593
Acetamide, N-(4-(diethylamino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 205560
Sarmentosamide
CID 139584912
N-methyl-N-(2-methylprop-2-enyl)-2-oxo-6-propan-2-yl-1H-pyridine-4-carboxamide
CID 132377417
4-(Aminomethyl)-6-methylpyridin-2-OL
CID 72216163
(E)-N-[2-[[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]amino]ethyl]-4,4,4-trifluorobut-2-enamide
CID 89722374
(E)-4,4,4-trifluoro-N-[2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]amino]ethyl]but-2-enamide
CID 89722387
1-[(1E,3Z)-1-fluoro-4-(methylamino)buta-1,3-dien-2-yl]-5-methylpyridin-2-one
CID 144094428
(2Z,5Z)-7-amino-N-[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-2-fluoro-4-methylideneocta-2,5,7-trienamide
CID 145084850
(2E,5E)-5-amino-6-fluoro-N-propylocta-2,5,7-trienamide
CID 169994350
1-(5-Amino-6-fluorocyclohepta-1,4,6-trien-1-yl)-5-methylpyridin-2-one
CID 142246774

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide (CID 91542652) is 4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide is C=CC(=CC(=C)C=CC)NC(=O)C=CCN(C)C.
What is the InChIKey of 4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide?
The InChIKey is URPHEQKNEPUTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-6-9-13(3)12-14(7-2)16-15(18)10-8-11-17(4)5/h6-10,12H,2-3,11H2,1,4-5H3,(H,16,18).
What are the key properties of 4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide?
4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide has a molecular weight of 246.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(5-methylideneocta-1,3,6-trien-3-yl)but-2-enamide is sourced from PubChem (CID 91542652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).