(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide

C17H25N3O3 — CID 35957798

IUPAC(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(OC)c1
InChIInChI=1S/C17H25N3O3/c1-11(2)17(4,10-18)20-16(21)12(3)19-14-8-7-13(22-5)9-15(14)23-6/h7-9,11-12,19H,1-6H3,(H,20,21)/t12-,17-/m0/s1
InChIKeyCDRWEUQXXKDXKA-SJCJKPOMSA-N
MW319.41 g/mol
LogP2.56
Rot. Bonds7

About (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide

(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide (PubChem CID 35957798) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide
PubChem CID35957798
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(OC)c1
InChIInChI=1S/C17H25N3O3/c1-11(2)17(4,10-18)20-16(21)12(3)19-14-8-7-13(22-5)9-15(14)23-6/h7-9,11-12,19H,1-6H3,(H,20,21)/t12-,17-/m0/s1
InChIKeyCDRWEUQXXKDXKA-SJCJKPOMSA-N
XLogP2.56
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide
CID 35969817
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 11934251
2-(2,4-dimethoxyanilino)-N-propylpropanamide
CID 43087415
N-butan-2-yl-2-(2,4-dimethoxyanilino)propanamide
CID 43113547
(2S)-N-cyclohexyl-2-(2,4-dimethoxyanilino)propanamide
CID 92717913
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 30031214
2-(2,4-dimethoxyanilino)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 42998409
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795186
N-(cyclopropylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide
CID 51281614
N-(2,5-dichlorophenyl)-2-(2,4-dimethoxyanilino)propanamide
CID 46799719
(2R)-2-(2,4-dimethoxyanilino)-N-(4-phenoxyphenyl)propanamide
CID 25385741
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide?
The IUPAC name of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide (CID 35957798) is (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide?
The canonical SMILES for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide is COc1ccc(N[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(OC)c1.
What is the InChIKey of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide?
The InChIKey is CDRWEUQXXKDXKA-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11(2)17(4,10-18)20-16(21)12(3)19-14-8-7-13(22-5)9-15(14)23-6/h7-9,11-12,19H,1-6H3,(H,20,21)/t12-,17-/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide?
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide has a molecular weight of 319.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide is sourced from PubChem (CID 35957798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).