(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine

C25H24BrNO4 — CID 11248667

IUPAC(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine
SMILESCOc1ccc(CN(C)/C(=C/c2cc3c(cc2Br)OCO3)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H24BrNO4/c1-27(15-17-4-8-20(28-2)9-5-17)23(18-6-10-21(29-3)11-7-18)12-19-13-24-25(14-22(19)26)31-16-30-24/h4-14H,15-16H2,1-3H3/b23-12+
InChIKeyIRUONEZSFAVVKS-FSJBWODESA-N
MW482.37 g/mol
LogP5.83
Rot. Bonds7

About (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine

(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine (PubChem CID 11248667) has the molecular formula C25H24BrNO4 and a molecular weight of 482.37 g/mol. Its IUPAC name is (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine.

Molecular Properties

Compound Name(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine
PubChem CID11248667
Molecular FormulaC25H24BrNO4
Molecular Weight482.37 g/mol
Exact Mass481.09
IUPAC Name(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine
SMILESCOc1ccc(CN(C)/C(=C/c2cc3c(cc2Br)OCO3)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H24BrNO4/c1-27(15-17-4-8-20(28-2)9-5-17)23(18-6-10-21(29-3)11-7-18)12-19-13-24-25(14-22(19)26)31-16-30-24/h4-14H,15-16H2,1-3H3/b23-12+
InChIKeyIRUONEZSFAVVKS-FSJBWODESA-N
XLogP5.83
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2-bromo-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine
CID 11813061
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011190
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 55552023
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42709511
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine?
The IUPAC name of (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine (CID 11248667) is (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine.
What is the SMILES notation for (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine?
The canonical SMILES for (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine is COc1ccc(CN(C)/C(=C/c2cc3c(cc2Br)OCO3)c2ccc(OC)cc2)cc1.
What is the InChIKey of (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine?
The InChIKey is IRUONEZSFAVVKS-FSJBWODESA-N. The full InChI is InChI=1S/C25H24BrNO4/c1-27(15-17-4-8-20(28-2)9-5-17)23(18-6-10-21(29-3)11-7-18)12-19-13-24-25(14-22(19)26)31-16-30-24/h4-14H,15-16H2,1-3H3/b23-12+.
What are the key properties of (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine?
(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine has a molecular weight of 482.37 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine is sourced from PubChem (CID 11248667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).