N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide

C21H23N3O3 — CID 2555538

IUPACN-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C21H23N3O3/c1-4-27-18-8-6-5-7-17(18)20(25)24-19(14(2)3)21(26)23-16-11-9-15(13-22)10-12-16/h5-12,14,19H,4H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyWLZIECIOLKCEPJ-IBGZPJMESA-N
MW365.43 g/mol
LogP3.35
Rot. Bonds7

About N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide

N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide (PubChem CID 2555538) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
PubChem CID2555538
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C21H23N3O3/c1-4-27-18-8-6-5-7-17(18)20(25)24-19(14(2)3)21(26)23-16-11-9-15(13-22)10-12-16/h5-12,14,19H,4H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyWLZIECIOLKCEPJ-IBGZPJMESA-N
XLogP3.35
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
N-[(2S)-1-(4-acetylanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634723
methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 8014904
2-ethoxy-N-[3-methyl-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]butan-2-yl]benzamide
CID 24635375
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
CID 2415620
N-[(2S)-1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634786
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
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-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29195554
N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 7611534
N-[1-[3-(diethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 24640018

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide (CID 2555538) is N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(C#N)cc1)C(C)C.
What is the InChIKey of N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
The InChIKey is WLZIECIOLKCEPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-27-18-8-6-5-7-17(18)20(25)24-19(14(2)3)21(26)23-16-11-9-15(13-22)10-12-16/h5-12,14,19H,4H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide?
N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide has a molecular weight of 365.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide is sourced from PubChem (CID 2555538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).