(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide

C26H32N2O6 — CID 24978992

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H32N2O6/c1-4-6-13-32-21-10-7-19(16-23(21)31-3)8-12-26(30)28(5-2)18-25(29)27-20-9-11-22-24(17-20)34-15-14-33-22/h7-12,16-17H,4-6,13-15,18H2,1-3H3,(H,27,29)/b12-8+
InChIKeyABDRFKOUGQAFHB-XYOKQWHBSA-N
MW468.55 g/mol
LogP4.15
Rot. Bonds11

About (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide

(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 24978992) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
PubChem CID24978992
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H32N2O6/c1-4-6-13-32-21-10-7-19(16-23(21)31-3)8-12-26(30)28(5-2)18-25(29)27-20-9-11-22-24(17-20)34-15-14-33-22/h7-12,16-17H,4-6,13-15,18H2,1-3H3,(H,27,29)/b12-8+
InChIKeyABDRFKOUGQAFHB-XYOKQWHBSA-N
XLogP4.15
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-ethoxy-3-methoxyphenyl)-N-ethylprop-2-enamide
CID 24982975
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46554991
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 30781060
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 43008618
(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
N-ethyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
CID 55342247
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9417145
(E)-N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 9439176
(E)-3-(4-hexoxy-3-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 19166248

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide (CID 24978992) is (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide is CCCCOc1ccc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
The InChIKey is ABDRFKOUGQAFHB-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-4-6-13-32-21-10-7-19(16-23(21)31-3)8-12-26(30)28(5-2)18-25(29)27-20-9-11-22-24(17-20)34-15-14-33-22/h7-12,16-17H,4-6,13-15,18H2,1-3H3,(H,27,29)/b12-8+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide?
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 468.55 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 24978992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).