(3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide

C20H23BrN2O3 — CID 26006172

IUPAC(3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)C[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C20H23BrN2O3/c1-14(24)22-18(15-7-5-4-6-8-15)12-20(25)23(2)13-16-11-17(21)9-10-19(16)26-3/h4-11,18H,12-13H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyLHCFUMZHBNHICK-SFHVURJKSA-N
MW419.32 g/mol
LogP3.68
Rot. Bonds7

About (3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide

(3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide (PubChem CID 26006172) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide
PubChem CID26006172
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name(3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)C[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C20H23BrN2O3/c1-14(24)22-18(15-7-5-4-6-8-15)12-20(25)23(2)13-16-11-17(21)9-10-19(16)26-3/h4-11,18H,12-13H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeyLHCFUMZHBNHICK-SFHVURJKSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 8963040
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4883197
N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 24544434
3-acetamido-3-(4-bromophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 112812467
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119682810
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-[(2-phenylacetyl)amino]propanamide
CID 29416457
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid
CID 119362579
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 31152699

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide (CID 26006172) is (3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide is COc1ccc(Br)cc1CN(C)C(=O)C[C@H](NC(C)=O)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide?
The InChIKey is LHCFUMZHBNHICK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-14(24)22-18(15-7-5-4-6-8-15)12-20(25)23(2)13-16-11-17(21)9-10-19(16)26-3/h4-11,18H,12-13H2,1-3H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide?
(3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide has a molecular weight of 419.32 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 26006172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).