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

C20H22BrNO4 — CID 8962900

IUPAC(E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1Br
InChIInChI=1S/C20H22BrNO4/c1-13(15-7-9-17(24-2)16(21)12-15)22-20(23)10-6-14-5-8-18(25-3)19(11-14)26-4/h5-13H,1-4H3,(H,22,23)/b10-6+/t13-/m1/s1
InChIKeyPHEIDUYINRQYQP-BCRSCGJKSA-N
MW420.30 g/mol
LogP4.37
Rot. Bonds7

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

(E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 8962900) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID8962900
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name(E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1Br
InChIInChI=1S/C20H22BrNO4/c1-13(15-7-9-17(24-2)16(21)12-15)22-20(23)10-6-14-5-8-18(25-3)19(11-14)26-4/h5-13H,1-4H3,(H,22,23)/b10-6+/t13-/m1/s1
InChIKeyPHEIDUYINRQYQP-BCRSCGJKSA-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-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
(Z)-N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 94062807
(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 8962953
(E)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55745702
(E)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 8963402
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
(E)-3-(2,6-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 28560821
(E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]prop-2-enamide
CID 51149237
(E)-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-(furan-2-yl)ethyl]prop-2-enamide
CID 9481703

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 8962900) is (E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1Br.
What is the InChIKey of (E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is PHEIDUYINRQYQP-BCRSCGJKSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13(15-7-9-17(24-2)16(21)12-15)22-20(23)10-6-14-5-8-18(25-3)19(11-14)26-4/h5-13H,1-4H3,(H,22,23)/b10-6+/t13-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-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-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8962900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).