(E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide

C20H23BrN2O2 — CID 1183447

IUPAC(E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C20H23BrN2O2/c1-4-23(5-2)17-10-8-16(9-11-17)22-20(24)13-7-15-6-12-19(25-3)18(21)14-15/h6-14H,4-5H2,1-3H3,(H,22,24)/b13-7+
InChIKeyZAGFHDOQGRTMGA-NTUHNPAUSA-N
MW403.32 g/mol
LogP4.96
Rot. Bonds7

About (E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide

(E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide (PubChem CID 1183447) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
PubChem CID1183447
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name(E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C20H23BrN2O2/c1-4-23(5-2)17-10-8-16(9-11-17)22-20(24)13-7-15-6-12-19(25-3)18(21)14-15/h6-14H,4-5H2,1-3H3,(H,22,24)/b13-7+
InChIKeyZAGFHDOQGRTMGA-NTUHNPAUSA-N
XLogP4.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183385
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1183429
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1189198
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5183388
(E)-N-[4-(dimethylamino)phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 78776552
3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 5015585
4-(diethylamino)-N'-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 4219280
(E)-3-(3-bromo-4-methoxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 1184644
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150
N-[4-[acetyl(methyl)amino]phenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 103598851
(E)-3-(3,4-diethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1178498
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide (CID 1183447) is (E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide is CCN(CC)c1ccc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide?
The InChIKey is ZAGFHDOQGRTMGA-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-4-23(5-2)17-10-8-16(9-11-17)22-20(24)13-7-15-6-12-19(25-3)18(21)14-15/h6-14H,4-5H2,1-3H3,(H,22,24)/b13-7+.
What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide?
(E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide has a molecular weight of 403.32 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 1183447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).