(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide

C19H19NO3 — CID 26712317

IUPAC(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H19NO3/c1-14-4-2-5-15(12-14)6-9-19(21)20-16-7-8-17-18(13-16)23-11-3-10-22-17/h2,4-9,12-13H,3,10-11H2,1H3,(H,20,21)/b9-6+
InChIKeyGMKVQCCBJBNKJP-RMKNXTFCSA-N
MW309.37 g/mol
LogP3.81
Rot. Bonds3

About (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide

(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide (PubChem CID 26712317) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide
PubChem CID26712317
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C19H19NO3/c1-14-4-2-5-15(12-14)6-9-19(21)20-16-7-8-17-18(13-16)23-11-3-10-22-17/h2,4-9,12-13H,3,10-11H2,1H3,(H,20,21)/b9-6+
InChIKeyGMKVQCCBJBNKJP-RMKNXTFCSA-N
XLogP3.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 26712426
(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 55349221
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
CID 78906680
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4198574
(Z)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 22301699
(E)-3-(4-cyclopropylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 10149765

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide (CID 26712317) is (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is GMKVQCCBJBNKJP-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14-4-2-5-15(12-14)6-9-19(21)20-16-7-8-17-18(13-16)23-11-3-10-22-17/h2,4-9,12-13H,3,10-11H2,1H3,(H,20,21)/b9-6+.
What are the key properties of (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide?
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 309.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 26712317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).