(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

C20H22BrNO4 — CID 8962953

IUPAC(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(OC)c(Br)c2)c(OC)c1
InChIInChI=1S/C20H22BrNO4/c1-13(15-6-9-18(25-3)17(21)11-15)22-20(23)10-7-14-5-8-16(24-2)12-19(14)26-4/h5-13H,1-4H3,(H,22,23)/b10-7+/t13-/m0/s1
InChIKeyVSPCUYNXLOCARS-RSPDNQDQSA-N
MW420.30 g/mol
LogP4.37
Rot. Bonds7

About (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 8962953) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID8962953
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(OC)c(Br)c2)c(OC)c1
InChIInChI=1S/C20H22BrNO4/c1-13(15-6-9-18(25-3)17(21)11-15)22-20(23)10-7-14-5-8-16(24-2)12-19(14)26-4/h5-13H,1-4H3,(H,22,23)/b10-7+/t13-/m0/s1
InChIKeyVSPCUYNXLOCARS-RSPDNQDQSA-N
XLogP4.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
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-(2,4-dimethoxyphenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 20744202
(E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8962900
(E)-3-(2,4-dimethoxyphenyl)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9262378
(2R)-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92920815
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 82043566
(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 8963402
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92672766
2-[3-(2,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylpentanamide
CID 78773077
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 8962953) is (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(OC)c(Br)c2)c(OC)c1.
What is the InChIKey of (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is VSPCUYNXLOCARS-RSPDNQDQSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13(15-6-9-18(25-3)17(21)11-15)22-20(23)10-7-14-5-8-16(24-2)12-19(14)26-4/h5-13H,1-4H3,(H,22,23)/b10-7+/t13-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 420.30 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8962953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).