2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C22H27FN2O3 — CID 2712700

IUPAC2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)NCCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H27FN2O3/c1-4-28-19-8-6-5-7-18(19)21(26)25-20(15(2)3)22(27)24-14-13-16-9-11-17(23)12-10-16/h5-12,15,20H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyQISBUJLIUXALLS-FQEVSTJZSA-N
MW386.47 g/mol
LogP3.34
Rot. Bonds9

About 2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 2712700) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID2712700
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)NCCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H27FN2O3/c1-4-28-19-8-6-5-7-18(19)21(26)25-20(15(2)3)22(27)24-14-13-16-9-11-17(23)12-10-16/h5-12,15,20H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyQISBUJLIUXALLS-FQEVSTJZSA-N
XLogP3.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 86980944
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 4796988
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
2-ethoxy-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9224516
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide;hydrochloride
CID 119548063
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9210434
[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 18231292
N-[(2S)-1-(4-acetylanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634723
4-fluoro-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157888

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 2712700) is 2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1ccccc1C(=O)N[C@H](C(=O)NCCc1ccc(F)cc1)C(C)C.
What is the InChIKey of 2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is QISBUJLIUXALLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-4-28-19-8-6-5-7-18(19)21(26)25-20(15(2)3)22(27)24-14-13-16-9-11-17(23)12-10-16/h5-12,15,20H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of 2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 386.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 2712700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).