(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

C22H23ClN2O4 — CID 9428640

IUPAC(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C22H23ClN2O4/c1-14-5-4-6-15(2)21(14)24-19(26)13-25(3)20(27)8-7-16-11-17(23)22-18(12-16)28-9-10-29-22/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,26)/b8-7+
InChIKeyUCVVWUCJYMEVDI-BQYQJAHWSA-N
MW414.89 g/mol
LogP3.84
Rot. Bonds5

About (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 9428640) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID9428640
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C22H23ClN2O4/c1-14-5-4-6-15(2)21(14)24-19(26)13-25(3)20(27)8-7-16-11-17(23)22-18(12-16)28-9-10-29-22/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,26)/b8-7+
InChIKeyUCVVWUCJYMEVDI-BQYQJAHWSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.84
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

(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27760430
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 43021274
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 26619838
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 38724277
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 8500714
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9038972
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide
CID 39756962
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dipropylprop-2-enamide
CID 76885865
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylhexa-2,4-dienamide
CID 78784454
N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 37276622

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 9428640) is (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is UCVVWUCJYMEVDI-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-14-5-4-6-15(2)21(14)24-19(26)13-25(3)20(27)8-7-16-11-17(23)22-18(12-16)28-9-10-29-22/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,26)/b8-7+.
What are the key properties of (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 414.89 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9428640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).