2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C19H17BrN2O2 — CID 90682189

IUPAC2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C19H17BrN2O2/c1-13-6-9-16(10-7-13)21-18(23)11-8-15-4-3-5-17(12-15)22-19(24)14(2)20/h3-12H,2H2,1H3,(H,21,23)(H,22,24)/b11-8+
InChIKeyMWTGQWROMUWHNN-DHZHZOJOSA-N
MW385.26 g/mol
LogP4.49
Rot. Bonds5

About 2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 90682189) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID90682189
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C19H17BrN2O2/c1-13-6-9-16(10-7-13)21-18(23)11-8-15-4-3-5-17(12-15)22-19(24)14(2)20/h3-12H,2H2,1H3,(H,21,23)(H,22,24)/b11-8+
InChIKeyMWTGQWROMUWHNN-DHZHZOJOSA-N
XLogP4.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of 2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 90682189) is 2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of 2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is MWTGQWROMUWHNN-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-13-6-9-16(10-7-13)21-18(23)11-8-15-4-3-5-17(12-15)22-19(24)14(2)20/h3-12H,2H2,1H3,(H,21,23)(H,22,24)/b11-8+.
What are the key properties of 2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 385.26 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 90682189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).