(E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide

C22H20N2O3 — CID 43853807

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide
SMILESCc1cc(C)c2nc(C)cc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C22H20N2O3/c1-13-8-14(2)22-17(9-13)18(10-15(3)23-22)24-21(25)7-5-16-4-6-19-20(11-16)27-12-26-19/h4-11H,12H2,1-3H3,(H,23,24,25)/b7-5+
InChIKeyIIKBISUNXHSWAG-FNORWQNLSA-N
MW360.41 g/mol
LogP4.54
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide (PubChem CID 43853807) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide
PubChem CID43853807
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide
SMILESCc1cc(C)c2nc(C)cc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C22H20N2O3/c1-13-8-14(2)22-17(9-13)18(10-15(3)23-22)24-21(25)7-5-16-4-6-19-20(11-16)27-12-26-19/h4-11H,12H2,1-3H3,(H,23,24,25)/b7-5+
InChIKeyIIKBISUNXHSWAG-FNORWQNLSA-N
XLogP4.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
CID 122356239
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
methyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-2-methylbenzoate
CID 40616237
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122300443
(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide
CID 60575422
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide (CID 43853807) is (E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide is Cc1cc(C)c2nc(C)cc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide?
The InChIKey is IIKBISUNXHSWAG-FNORWQNLSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-13-8-14(2)22-17(9-13)18(10-15(3)23-22)24-21(25)7-5-16-4-6-19-20(11-16)27-12-26-19/h4-11H,12H2,1-3H3,(H,23,24,25)/b7-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide has a molecular weight of 360.41 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(2,6,8-trimethylquinolin-4-yl)prop-2-enamide is sourced from PubChem (CID 43853807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).