(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide

C20H22BrNO4 — CID 2531167

IUPAC(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(C)Cc2cc(Br)ccc2OC)c1
InChIInChI=1S/C20H22BrNO4/c1-22(13-15-11-16(21)6-8-19(15)26-4)20(23)10-5-14-12-17(24-2)7-9-18(14)25-3/h5-12H,13H2,1-4H3/b10-5+
InChIKeyFWCDFAMHWZWQAX-BJMVGYQFSA-N
MW420.30 g/mol
LogP4.15
Rot. Bonds7

About (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide

(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide (PubChem CID 2531167) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
PubChem CID2531167
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(C)Cc2cc(Br)ccc2OC)c1
InChIInChI=1S/C20H22BrNO4/c1-22(13-15-11-16(21)6-8-19(15)26-4)20(23)10-5-14-12-17(24-2)7-9-18(14)25-3/h5-12H,13H2,1-4H3/b10-5+
InChIKeyFWCDFAMHWZWQAX-BJMVGYQFSA-N
XLogP4.15
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.15
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)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7958598
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 26678370
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 2533542
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
CID 78816997
(E)-3-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 38737797
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 31369474
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770928
4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid
CID 43240370
3-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3616856
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylprop-2-enamide
CID 17428125
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 9482673

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide (CID 2531167) is (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)N(C)Cc2cc(Br)ccc2OC)c1.
What is the InChIKey of (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is FWCDFAMHWZWQAX-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-22(13-15-11-16(21)6-8-19(15)26-4)20(23)10-5-14-12-17(24-2)7-9-18(14)25-3/h5-12H,13H2,1-4H3/b10-5+.
What are the key properties of (E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]-3-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 420.30 g/mol, XLogP of 4.15, 7 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-(2,5-dimethoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 2531167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).