(3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide

C20H23BrN2O3 — CID 8963040

IUPAC(3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide
SMILESCOc1ccc([C@@H](C)NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1Br
InChIInChI=1S/C20H23BrN2O3/c1-13(16-9-10-19(26-3)17(21)11-16)22-20(25)12-18(23-14(2)24)15-7-5-4-6-8-15/h4-11,13,18H,12H2,1-3H3,(H,22,25)(H,23,24)/t13-,18-/m1/s1
InChIKeyGHQOYEOULUIBMK-FZKQIMNGSA-N
MW419.32 g/mol
LogP3.90
Rot. Bonds7

About (3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide

(3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide (PubChem CID 8963040) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is (3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide
PubChem CID8963040
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name(3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide
SMILESCOc1ccc([C@@H](C)NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1Br
InChIInChI=1S/C20H23BrN2O3/c1-13(16-9-10-19(26-3)17(21)11-16)22-20(25)12-18(23-14(2)24)15-7-5-4-6-8-15/h4-11,13,18H,12H2,1-3H3,(H,22,25)(H,23,24)/t13-,18-/m1/s1
InChIKeyGHQOYEOULUIBMK-FZKQIMNGSA-N
XLogP3.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752320
(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574
(3S)-3-acetamido-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-phenylpropanamide
CID 9164771
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
(2R)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103788667
(3S)-3-acetamido-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-phenylpropanamide
CID 26006172
(3R)-3-acetamido-N-[(2R)-1-methoxypropan-2-yl]-3-phenylpropanamide
CID 94816352
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide?
The IUPAC name of (3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide (CID 8963040) is (3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide?
The canonical SMILES for (3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide is COc1ccc([C@@H](C)NC(=O)C[C@@H](NC(C)=O)c2ccccc2)cc1Br.
What is the InChIKey of (3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide?
The InChIKey is GHQOYEOULUIBMK-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-13(16-9-10-19(26-3)17(21)11-16)22-20(25)12-18(23-14(2)24)15-7-5-4-6-8-15/h4-11,13,18H,12H2,1-3H3,(H,22,25)(H,23,24)/t13-,18-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide?
(3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide has a molecular weight of 419.32 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 8963040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).