2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide

C18H21N3O2 — CID 30157647

IUPAC2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)C
InChIInChI=1S/C18H21N3O2/c1-12(2)16(18(23)20-14-8-10-19-11-9-14)21-17(22)15-7-5-4-6-13(15)3/h4-12,16H,1-3H3,(H,21,22)(H,19,20,23)/t16-/m0/s1
InChIKeyOXFQUKQSXUSJLN-INIZCTEOSA-N
MW311.38 g/mol
LogP2.78
Rot. Bonds5

About 2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide

2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide (PubChem CID 30157647) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide
PubChem CID30157647
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide
SMILESCc1ccccc1C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)C
InChIInChI=1S/C18H21N3O2/c1-12(2)16(18(23)20-14-8-10-19-11-9-14)21-17(22)15-7-5-4-6-13(15)3/h4-12,16H,1-3H3,(H,21,22)(H,19,20,23)/t16-/m0/s1
InChIKeyOXFQUKQSXUSJLN-INIZCTEOSA-N
XLogP2.78
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46421831
N-[1-(3-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51149888
2-methyl-N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 9138694
2-methyl-N-[3-methyl-1-oxo-1-(4-propan-2-yloxyanilino)butan-2-yl]benzamide
CID 55748966
3-[[(2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 40917495
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9369295
N-[1-[4-(2-methoxyethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55658200
2-methyl-N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
CID 2666515
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51147223
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323
2-methyl-N-[3-methyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]benzamide
CID 78774636

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide (CID 30157647) is 2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide is Cc1ccccc1C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)C.
What is the InChIKey of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide?
The InChIKey is OXFQUKQSXUSJLN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-12(2)16(18(23)20-14-8-10-19-11-9-14)21-17(22)15-7-5-4-6-13(15)3/h4-12,16H,1-3H3,(H,21,22)(H,19,20,23)/t16-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide?
2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide has a molecular weight of 311.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 30157647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).