N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

C20H21BrN2O3 — CID 9095951

IUPACN-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H21BrN2O3/c1-14-13-16(6-9-18(14)21)23-20(25)11-12-22-19(24)10-5-15-3-7-17(26-2)8-4-15/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25)/b10-5+
InChIKeyYPXJROJHBJCPOL-BJMVGYQFSA-N
MW417.30 g/mol
LogP3.92
Rot. Bonds7

About N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 9095951) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID9095951
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC NameN-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H21BrN2O3/c1-14-13-16(6-9-18(14)21)23-20(25)11-12-22-19(24)10-5-15-3-7-17(26-2)8-4-15/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25)/b10-5+
InChIKeyYPXJROJHBJCPOL-BJMVGYQFSA-N
XLogP3.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide 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

4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoylamino]benzamide
CID 8884640
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(2-methylphenyl)propanamide
CID 8713953
N-(3,4-dimethylphenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9416088
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
N-(2,4-difluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 9165074
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide
CID 76854308
N-(4-chloro-2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 9097418
2-(4-bromo-3-methylanilino)-N-(4-methoxyphenyl)acetamide
CID 9099464
N-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 883171
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 9095951) is N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NCCC(=O)Nc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is YPXJROJHBJCPOL-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-14-13-16(6-9-18(14)21)23-20(25)11-12-22-19(24)10-5-15-3-7-17(26-2)8-4-15/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,25)/b10-5+.
What are the key properties of N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 417.30 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 9095951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).