N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide

C16H15BrN2O3 — CID 47093706

IUPACN-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide
SMILESCC(=O)Nc1cccc(CNC(=O)C=Cc2ccc(Br)o2)c1
InChIInChI=1S/C16H15BrN2O3/c1-11(20)19-13-4-2-3-12(9-13)10-18-16(21)8-6-14-5-7-15(17)22-14/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyXBWYUYLZEUXZHK-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.33
Rot. Bonds5

About N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide

N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide (PubChem CID 47093706) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide
PubChem CID47093706
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC NameN-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide
SMILESCC(=O)Nc1cccc(CNC(=O)C=Cc2ccc(Br)o2)c1
InChIInChI=1S/C16H15BrN2O3/c1-11(20)19-13-4-2-3-12(9-13)10-18-16(21)8-6-14-5-7-15(17)22-14/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyXBWYUYLZEUXZHK-UHFFFAOYSA-N
XLogP3.33
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-acetamidophenyl)methyl]-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 39573477
(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 39572660
1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311917
(E)-3-(4-acetamidophenyl)-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 51333626
(E)-N-[(3-cyanophenyl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 47162880
(E)-3-(5-bromofuran-2-yl)-N-(4-ethylsulfonylphenyl)prop-2-enamide
CID 46693671
(E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide
CID 167908329
3-(5-bromofuran-2-yl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79031574
[3-[[3-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929267
(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 39573134
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
3-acetamido-N-[(3-bromophenyl)methyl]benzamide
CID 127116055

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide?
The IUPAC name of N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide (CID 47093706) is N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide is CC(=O)Nc1cccc(CNC(=O)C=Cc2ccc(Br)o2)c1.
What is the InChIKey of N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide?
The InChIKey is XBWYUYLZEUXZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-11(20)19-13-4-2-3-12(9-13)10-18-16(21)8-6-14-5-7-15(17)22-14/h2-9H,10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide?
N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide has a molecular weight of 363.21 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 47093706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).