(E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide

C20H22BrNO3 — CID 9468467

IUPAC(E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)/C=C/c2ccccc2Br)cc1OC
InChIInChI=1S/C20H22BrNO3/c1-22(20(23)11-9-16-6-4-5-7-17(16)21)13-12-15-8-10-18(24-2)19(14-15)25-3/h4-11,14H,12-13H2,1-3H3/b11-9+
InChIKeyHMNHYKRMZNQRBL-PKNBQFBNSA-N
MW404.30 g/mol
LogP4.18
Rot. Bonds7

About (E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide

(E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide (PubChem CID 9468467) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
PubChem CID9468467
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name(E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)/C=C/c2ccccc2Br)cc1OC
InChIInChI=1S/C20H22BrNO3/c1-22(20(23)11-9-16-6-4-5-7-17(16)21)13-12-15-8-10-18(24-2)19(14-15)25-3/h4-11,14H,12-13H2,1-3H3/b11-9+
InChIKeyHMNHYKRMZNQRBL-PKNBQFBNSA-N
XLogP4.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 14237547
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 9468468
(E)-3-(5-chloro-3-pyridinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 20701327
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 55529382
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-methylprop-2-enamide
CID 38012545
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-(2-naphthalen-1-ylethyl)prop-2-enamide
CID 60619103
(E)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701398
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9468496
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26031654

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide (CID 9468467) is (E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide is COc1ccc(CCN(C)C(=O)/C=C/c2ccccc2Br)cc1OC.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
The InChIKey is HMNHYKRMZNQRBL-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-22(20(23)11-9-16-6-4-5-7-17(16)21)13-12-15-8-10-18(24-2)19(14-15)25-3/h4-11,14H,12-13H2,1-3H3/b11-9+.
What are the key properties of (E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
(E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide has a molecular weight of 404.30 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9468467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).