2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide

C25H31N3O2 — CID 93157238

IUPAC2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1coc(CN(Cc2ccccc2)Cc2cc(C)ccc2C)n1
InChIInChI=1S/C25H31N3O2/c1-5-20(4)26-25(29)23-17-30-24(27-23)16-28(14-21-9-7-6-8-10-21)15-22-13-18(2)11-12-19(22)3/h6-13,17,20H,5,14-16H2,1-4H3,(H,26,29)/t20-/m0/s1
InChIKeyRGDYPVLKJBZLIL-FQEVSTJZSA-N
MW405.54 g/mol
LogP5.02
Rot. Bonds9

About 2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide

2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 93157238) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID93157238
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)NC(=O)c1coc(CN(Cc2ccccc2)Cc2cc(C)ccc2C)n1
InChIInChI=1S/C25H31N3O2/c1-5-20(4)26-25(29)23-17-30-24(27-23)16-28(14-21-9-7-6-8-10-21)15-22-13-18(2)11-12-19(22)3/h6-13,17,20H,5,14-16H2,1-4H3,(H,26,29)/t20-/m0/s1
InChIKeyRGDYPVLKJBZLIL-FQEVSTJZSA-N
XLogP5.02
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001264
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001283
2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000284
N-[(2S)-butan-2-yl]-2-[[(2,5-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93155463
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155586
N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157192
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002413
N-[(2R)-butan-2-yl]-2-[[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156801
N-butan-2-yl-2-[[cyclopropylmethyl-[(2-methylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834723
[2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 46001316
N-butan-2-yl-2-[[(4-methylphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 42834911

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide (CID 93157238) is 2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide is CC[C@H](C)NC(=O)c1coc(CN(Cc2ccccc2)Cc2cc(C)ccc2C)n1.
What is the InChIKey of 2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is RGDYPVLKJBZLIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-5-20(4)26-25(29)23-17-30-24(27-23)16-28(14-21-9-7-6-8-10-21)15-22-13-18(2)11-12-19(22)3/h6-13,17,20H,5,14-16H2,1-4H3,(H,26,29)/t20-/m0/s1.
What are the key properties of 2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide?
2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93157238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).