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

C20H19BrN2O3 — CID 9220124

IUPAC(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@H](C)c2ccccc2Br)ccc1OCC#N
InChIInChI=1S/C20H19BrN2O3/c1-14(16-5-3-4-6-17(16)21)23-20(24)10-8-15-7-9-18(26-12-11-22)19(13-15)25-2/h3-10,13-14H,12H2,1-2H3,(H,23,24)/b10-8+/t14-/m1/s1
InChIKeyLAANZCPDFMAQGM-QSYFUGGGSA-N
MW415.29 g/mol
LogP4.25
Rot. Bonds7

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

(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 9220124) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID9220124
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@H](C)c2ccccc2Br)ccc1OCC#N
InChIInChI=1S/C20H19BrN2O3/c1-14(16-5-3-4-6-17(16)21)23-20(24)10-8-15-7-9-18(26-12-11-22)19(13-15)25-2/h3-10,13-14H,12H2,1-2H3,(H,23,24)/b10-8+/t14-/m1/s1
InChIKeyLAANZCPDFMAQGM-QSYFUGGGSA-N
XLogP4.25
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.25
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)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 78771438
(E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]prop-2-enamide
CID 51149237
(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9220065
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479813
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(1R)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297429
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2668646

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (CID 9220124) is (E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)N[C@H](C)c2ccccc2Br)ccc1OCC#N.
What is the InChIKey of (E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is LAANZCPDFMAQGM-QSYFUGGGSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-14(16-5-3-4-6-17(16)21)23-20(24)10-8-15-7-9-18(26-12-11-22)19(13-15)25-2/h3-10,13-14H,12H2,1-2H3,(H,23,24)/b10-8+/t14-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 415.29 g/mol, XLogP of 4.25, 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-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 9220124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).