(2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide

C19H18BrNO3 — CID 9367367

IUPAC(2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C19H18BrNO3/c1-12(18-11-14-5-3-4-6-17(14)24-18)21-19(22)13(2)23-16-9-7-15(20)8-10-16/h3-13H,1-2H3,(H,21,22)/t12-,13-/m0/s1
InChIKeyZMRFNNXFXCWNIF-STQMWFEESA-N
MW388.26 g/mol
LogP4.84
Rot. Bonds5

About (2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide

(2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide (PubChem CID 9367367) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide
PubChem CID9367367
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name(2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C19H18BrNO3/c1-12(18-11-14-5-3-4-6-17(14)24-18)21-19(22)13(2)23-16-9-7-15(20)8-10-16/h3-13H,1-2H3,(H,21,22)/t12-,13-/m0/s1
InChIKeyZMRFNNXFXCWNIF-STQMWFEESA-N
XLogP4.84
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]propanamide;hydrochloride
CID 119272375
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 9492350
(2S)-2-(4-bromophenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94843875
(2R)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 38929440
(2R)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 38929442
N-[1-(1-benzofuran-2-yl)ethyl]-2-bromo-5-methoxybenzamide
CID 17496272
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 9342634
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
(2R)-N-benzhydryl-2-(4-bromophenoxy)propanamide
CID 7930955
3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
CID 64894336
(2S)-N-[(3R)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2-phenoxypropanamide
CID 97414269
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(1S)-1-(2-bromophenyl)ethyl]urea
CID 41437716

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide (CID 9367367) is (2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide is C[C@H](Oc1ccc(Br)cc1)C(=O)N[C@@H](C)c1cc2ccccc2o1.
What is the InChIKey of (2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide?
The InChIKey is ZMRFNNXFXCWNIF-STQMWFEESA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-12(18-11-14-5-3-4-6-17(14)24-18)21-19(22)13(2)23-16-9-7-15(20)8-10-16/h3-13H,1-2H3,(H,21,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide?
(2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide has a molecular weight of 388.26 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-bromophenoxy)propanamide is sourced from PubChem (CID 9367367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).