3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide

C12H14BrClN2O2 — CID 51094514

IUPAC3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide
SMILESCC(=O)NCCC(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN2O2/c1-8(17)15-5-4-12(18)16-7-9-2-3-10(13)6-11(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,16,18)
InChIKeyWOFJGXWTKYPGTD-UHFFFAOYSA-N
MW333.61 g/mol
LogP2.24
Rot. Bonds5

About 3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide

3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide (PubChem CID 51094514) has the molecular formula C12H14BrClN2O2 and a molecular weight of 333.61 g/mol. Its IUPAC name is 3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide
PubChem CID51094514
Molecular FormulaC12H14BrClN2O2
Molecular Weight333.61 g/mol
Exact Mass331.99
IUPAC Name3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide
SMILESCC(=O)NCCC(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN2O2/c1-8(17)15-5-4-12(18)16-7-9-2-3-10(13)6-11(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,16,18)
InChIKeyWOFJGXWTKYPGTD-UHFFFAOYSA-N
XLogP2.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide (CID 51094514) is 3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide is CC(=O)NCCC(=O)NCc1ccc(Br)cc1Cl.
What is the InChIKey of 3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide?
The InChIKey is WOFJGXWTKYPGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O2/c1-8(17)15-5-4-12(18)16-7-9-2-3-10(13)6-11(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide?
3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide has a molecular weight of 333.61 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 51094514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).