(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C21H22N2O5 — CID 55747060

IUPAC(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C)c(NC(C)=O)c2)cc2c1OCCO2
InChIInChI=1S/C21H22N2O5/c1-13-4-6-16(12-17(13)22-14(2)24)23-20(25)7-5-15-10-18(26-3)21-19(11-15)27-8-9-28-21/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)(H,23,25)/b7-5+
InChIKeyJFSRQPXRFGKRNU-FNORWQNLSA-N
MW382.42 g/mol
LogP3.39
Rot. Bonds5

About (E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 55747060) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID55747060
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C)c(NC(C)=O)c2)cc2c1OCCO2
InChIInChI=1S/C21H22N2O5/c1-13-4-6-16(12-17(13)22-14(2)24)23-20(25)7-5-15-10-18(26-3)21-19(11-15)27-8-9-28-21/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)(H,23,25)/b7-5+
InChIKeyJFSRQPXRFGKRNU-FNORWQNLSA-N
XLogP3.39
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
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-pyridin-3-ylprop-2-enamide
CID 30507129
(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-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 8534255
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
N-(2,3-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 76871539
(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
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685068
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 55747060) is (E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(C)c(NC(C)=O)c2)cc2c1OCCO2.
What is the InChIKey of (E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is JFSRQPXRFGKRNU-FNORWQNLSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-4-6-16(12-17(13)22-14(2)24)23-20(25)7-5-15-10-18(26-3)21-19(11-15)27-8-9-28-21/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)(H,23,25)/b7-5+.
What are the key properties of (E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 55747060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).