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

C18H18BrNO2 — CID 9220065

IUPAC(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2Br)cc1
InChIInChI=1S/C18H18BrNO2/c1-13(16-5-3-4-6-17(16)19)20-18(21)12-9-14-7-10-15(22-2)11-8-14/h3-13H,1-2H3,(H,20,21)/b12-9+/t13-/m0/s1
InChIKeyXHKBUEMCEBGAMS-SRXBQZRASA-N
MW360.25 g/mol
LogP4.35
Rot. Bonds5

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

(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 9220065) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID9220065
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2Br)cc1
InChIInChI=1S/C18H18BrNO2/c1-13(16-5-3-4-6-17(16)19)20-18(21)12-9-14-7-10-15(22-2)11-8-14/h3-13H,1-2H3,(H,20,21)/b12-9+/t13-/m0/s1
InChIKeyXHKBUEMCEBGAMS-SRXBQZRASA-N
XLogP4.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamidophenyl)-N-[1-(2-bromophenyl)ethyl]prop-2-enamide
CID 51333812
(E)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 38018786
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 9220137
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9220124
(E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 43402242
N-[1-(2-bromophenyl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 55503834
(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 93486677
(E)-N-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9220038
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 94016154
(E)-3-(4-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 707164
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 8759799
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 9220065) is (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2Br)cc1.
What is the InChIKey of (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is XHKBUEMCEBGAMS-SRXBQZRASA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-13(16-5-3-4-6-17(16)19)20-18(21)12-9-14-7-10-15(22-2)11-8-14/h3-13H,1-2H3,(H,20,21)/b12-9+/t13-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 360.25 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9220065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).