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

C21H23N3O3 — CID 40742445

IUPACN-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@@H](C(=O)Nc2cccc(C#N)c2)C(C)C)cc1
InChIInChI=1S/C21H23N3O3/c1-4-27-18-10-8-16(9-11-18)20(25)24-19(14(2)3)21(26)23-17-7-5-6-15(12-17)13-22/h5-12,14,19H,4H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1
InChIKeyXSLAVTSOJFKHCI-LJQANCHMSA-N
MW365.43 g/mol
LogP3.35
Rot. Bonds7

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

N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 40742445) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID40742445
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@@H](C(=O)Nc2cccc(C#N)c2)C(C)C)cc1
InChIInChI=1S/C21H23N3O3/c1-4-27-18-10-8-16(9-11-18)20(25)24-19(14(2)3)21(26)23-17-7-5-6-15(12-17)13-22/h5-12,14,19H,4H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1
InChIKeyXSLAVTSOJFKHCI-LJQANCHMSA-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

Analyze N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyanophenyl)-4-ethoxybenzamide
CID 2707612
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884711
N-[1-[3-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55573025
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
(2S)-N-(3-cyanophenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8008538
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 78630333
(2S)-N-(3-cyanophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 8927212
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 6915217
N-[1-(1-benzothiophen-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55479251
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[(2S)-3-methyl-1-(2-methyl-6-propan-2-ylanilino)-1-oxobutan-2-yl]benzamide
CID 8927048
4-ethoxy-N-[(2S)-3-methyl-1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl]benzamide
CID 35036553

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 40742445) is N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@@H](C(=O)Nc2cccc(C#N)c2)C(C)C)cc1.
What is the InChIKey of N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is XSLAVTSOJFKHCI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-27-18-10-8-16(9-11-18)20(25)24-19(14(2)3)21(26)23-17-7-5-6-15(12-17)13-22/h5-12,14,19H,4H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-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-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 40742445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).