(2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide

C16H25N3O4 — CID 35969817

IUPAC(2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(OC)c1
InChIInChI=1S/C16H25N3O4/c1-10(14(20)18-15(21)19-16(2,3)4)17-12-8-7-11(22-5)9-13(12)23-6/h7-10,17H,1-6H3,(H2,18,19,20,21)/t10-/m0/s1
InChIKeyFPJKYMWNFUFXER-JTQLQIEISA-N
MW323.39 g/mol
LogP2.13
Rot. Bonds5

About (2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide

(2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide (PubChem CID 35969817) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide
PubChem CID35969817
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(OC)c1
InChIInChI=1S/C16H25N3O4/c1-10(14(20)18-15(21)19-16(2,3)4)17-12-8-7-11(22-5)9-13(12)23-6/h7-10,17H,1-6H3,(H2,18,19,20,21)/t10-/m0/s1
InChIKeyFPJKYMWNFUFXER-JTQLQIEISA-N
XLogP2.13
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
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

(2R)-N-(tert-butylcarbamoyl)-2-(2-methoxyanilino)propanamide
CID 35922476
N-(cyclopropylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide
CID 51281614
N-(tert-butylcarbamoyl)-2-[4-methoxy-3-(4-methoxyphenoxy)anilino]propanamide
CID 18268062
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide
CID 35957798
N-(tert-butylcarbamoyl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 46666987
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)-N-(tert-butylcarbamoyl)-2-[3-(methanesulfonamido)-4-methoxyanilino]propanamide
CID 37329441
N-(2,5-dichlorophenyl)-2-(2,4-dimethoxyanilino)propanamide
CID 46799719
(2R)-2-(2,4-dimethoxyanilino)-N-(4-phenoxyphenyl)propanamide
CID 25385741
2-(2,4-dimethoxyanilino)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 42998409

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide?
The IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide (CID 35969817) is (2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide?
The canonical SMILES for (2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide is COc1ccc(N[C@@H](C)C(=O)NC(=O)NC(C)(C)C)c(OC)c1.
What is the InChIKey of (2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide?
The InChIKey is FPJKYMWNFUFXER-JTQLQIEISA-N. The full InChI is InChI=1S/C16H25N3O4/c1-10(14(20)18-15(21)19-16(2,3)4)17-12-8-7-11(22-5)9-13(12)23-6/h7-10,17H,1-6H3,(H2,18,19,20,21)/t10-/m0/s1.
What are the key properties of (2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide?
(2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide has a molecular weight of 323.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(tert-butylcarbamoyl)-2-(2,4-dimethoxyanilino)propanamide is sourced from PubChem (CID 35969817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).