(E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide

C14H19N3O3 — CID 146097875

IUPAC(E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1cc2c(cn1)OCCO2
InChIInChI=1S/C14H19N3O3/c1-17(2)5-3-4-14(18)16-9-11-8-12-13(10-15-11)20-7-6-19-12/h3-4,8,10H,5-7,9H2,1-2H3,(H,16,18)/b4-3+
InChIKeyBMRIEDKDRXLTPO-ONEGZZNKSA-N
MW277.32 g/mol
LogP0.59
Rot. Bonds5

About (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide

(E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide (PubChem CID 146097875) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide
PubChem CID146097875
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1cc2c(cn1)OCCO2
InChIInChI=1S/C14H19N3O3/c1-17(2)5-3-4-14(18)16-9-11-8-12-13(10-15-11)20-7-6-19-12/h3-4,8,10H,5-7,9H2,1-2H3,(H,16,18)/b4-3+
InChIKeyBMRIEDKDRXLTPO-ONEGZZNKSA-N
XLogP0.59
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

6-cyclopropyl-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)pyridine-2-carboxamide
CID 166386842
(E)-N-[(5-cyclopropyl-2-fluorophenyl)methyl]-4-(dimethylamino)but-2-enamide
CID 146097758
(E)-4-(dimethylamino)-N-[6-[[(1-methylcyclohexyl)amino]methyl]-3-pyridinyl]but-2-enamide
CID 138657690
7-(iodomethyl)-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine
CID 154556737
2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethanamine;hydrochloride
CID 86346260
4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)heptan-3-ol
CID 143612702
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-morpholin-2-ylmethanamine
CID 141190543
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 74231193
8-ethyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyridine
CID 89207197
(E)-4-(dimethylamino)-N-(6-methyl-3-pyridinyl)but-2-enamide
CID 153303846
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide
CID 115166249
(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide
CID 178119672

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide (CID 146097875) is (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCc1cc2c(cn1)OCCO2.
What is the InChIKey of (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide?
The InChIKey is BMRIEDKDRXLTPO-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-17(2)5-3-4-14(18)16-9-11-8-12-13(10-15-11)20-7-6-19-12/h3-4,8,10H,5-7,9H2,1-2H3,(H,16,18)/b4-3+.
What are the key properties of (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide?
(E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide has a molecular weight of 277.32 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146097875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).