3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide

C18H17BrN2O3 — CID 76854308

IUPAC3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide
SMILESCc1cc(NC(=O)C=Cc2ccc(OCC(N)=O)cc2)ccc1Br
InChIInChI=1S/C18H17BrN2O3/c1-12-10-14(5-8-16(12)19)21-18(23)9-4-13-2-6-15(7-3-13)24-11-17(20)22/h2-10H,11H2,1H3,(H2,20,22)(H,21,23)
InChIKeyHPBLZENKQFIRSM-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.27
Rot. Bonds6

About 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide

3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide (PubChem CID 76854308) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide
PubChem CID76854308
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide
SMILESCc1cc(NC(=O)C=Cc2ccc(OCC(N)=O)cc2)ccc1Br
InChIInChI=1S/C18H17BrN2O3/c1-12-10-14(5-8-16(12)19)21-18(23)9-4-13-2-6-15(7-3-13)24-11-17(20)22/h2-10H,11H2,1H3,(H2,20,22)(H,21,23)
InChIKeyHPBLZENKQFIRSM-UHFFFAOYSA-N
XLogP3.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55510786
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 134030275
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
(E)-3-(4-ethoxyphenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9141198
N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 9095951
(E)-N'-[2-(4-bromo-3-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121079
(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 84553975
(E)-N-[4-(2-amino-2-oxoethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 55566812
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide (CID 76854308) is 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide is Cc1cc(NC(=O)C=Cc2ccc(OCC(N)=O)cc2)ccc1Br.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide?
The InChIKey is HPBLZENKQFIRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-12-10-14(5-8-16(12)19)21-18(23)9-4-13-2-6-15(7-3-13)24-11-17(20)22/h2-10H,11H2,1H3,(H2,20,22)(H,21,23).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide has a molecular weight of 389.25 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 76854308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).