3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide

C22H20N2O4 — CID 72685068

IUPAC3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2cccc3ccc(C)nc23)cc2c1OCCO2
InChIInChI=1S/C22H20N2O4/c1-14-6-8-16-4-3-5-17(21(16)23-14)24-20(25)9-7-15-12-18(26-2)22-19(13-15)27-10-11-28-22/h3-9,12-13H,10-11H2,1-2H3,(H,24,25)
InChIKeyLTWMMCPCTWIQGO-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.97
Rot. Bonds4

About 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide (PubChem CID 72685068) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide
PubChem CID72685068
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2cccc3ccc(C)nc23)cc2c1OCCO2
InChIInChI=1S/C22H20N2O4/c1-14-6-8-16-4-3-5-17(21(16)23-14)24-20(25)9-7-15-12-18(26-2)22-19(13-15)27-10-11-28-22/h3-9,12-13H,10-11H2,1-2H3,(H,24,25)
InChIKeyLTWMMCPCTWIQGO-UHFFFAOYSA-N
XLogP3.97
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 76871539
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
(E)-N-[2-(difluoromethylsulfanyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 36672954
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 8891200
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-pyridin-3-ylprop-2-enamide
CID 30507129
(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55747060
methyl 4-[3-[(2-methylquinolin-8-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 72685101
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
CID 55826568
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 73272877
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8893657

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide?
The IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide (CID 72685068) is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide.
What is the SMILES notation for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide?
The canonical SMILES for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide is COc1cc(C=CC(=O)Nc2cccc3ccc(C)nc23)cc2c1OCCO2.
What is the InChIKey of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide?
The InChIKey is LTWMMCPCTWIQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-14-6-8-16-4-3-5-17(21(16)23-14)24-20(25)9-7-15-12-18(26-2)22-19(13-15)27-10-11-28-22/h3-9,12-13H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide?
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide has a molecular weight of 376.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide is sourced from PubChem (CID 72685068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).