(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide

C21H22BrNO4 — CID 17428125

IUPAC(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22BrNO4/c1-23(14-16-13-17(22)6-8-18(16)25-2)21(24)9-5-15-4-7-19-20(12-15)27-11-3-10-26-19/h4-9,12-13H,3,10-11,14H2,1-2H3/b9-5+
InChIKeyHPVAPBRQYJUCOU-WEVVVXLNSA-N
MW432.31 g/mol
LogP4.29
Rot. Bonds5

About (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide

(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide (PubChem CID 17428125) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide
PubChem CID17428125
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Name(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22BrNO4/c1-23(14-16-13-17(22)6-8-18(16)25-2)21(24)9-5-15-4-7-19-20(12-15)27-11-3-10-26-19/h4-9,12-13H,3,10-11,14H2,1-2H3/b9-5+
InChIKeyHPVAPBRQYJUCOU-WEVVVXLNSA-N
XLogP4.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
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-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 2531167
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide
CID 18190716
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723997
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724427
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 99141410
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 17398201
(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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-N-methylprop-2-enamide
CID 54468623

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide (CID 17428125) is (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide is COc1ccc(Br)cc1CN(C)C(=O)/C=C/c1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide?
The InChIKey is HPVAPBRQYJUCOU-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-23(14-16-13-17(22)6-8-18(16)25-2)21(24)9-5-15-4-7-19-20(12-15)27-11-3-10-26-19/h4-9,12-13H,3,10-11,14H2,1-2H3/b9-5+.
What are the key properties of (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide?
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide has a molecular weight of 432.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 17428125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).