2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide

C21H31N3O2 — CID 93155518

IUPAC2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
SMILESCCNC(=O)c1coc(CN(Cc2ccc(C)cc2C)[C@@H](C)C(C)C)n1
InChIInChI=1S/C21H31N3O2/c1-7-22-21(25)19-13-26-20(23-19)12-24(17(6)14(2)3)11-18-9-8-15(4)10-16(18)5/h8-10,13-14,17H,7,11-12H2,1-6H3,(H,22,25)/t17-/m0/s1
InChIKeyVTENZBYUYGMQMN-KRWDZBQOSA-N
MW357.50 g/mol
LogP4.09
Rot. Bonds8

About 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide

2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide (PubChem CID 93155518) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
PubChem CID93155518
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
SMILESCCNC(=O)c1coc(CN(Cc2ccc(C)cc2C)[C@@H](C)C(C)C)n1
InChIInChI=1S/C21H31N3O2/c1-7-22-21(25)19-13-26-20(23-19)12-24(17(6)14(2)3)11-18-9-8-15(4)10-16(18)5/h8-10,13-14,17H,7,11-12H2,1-6H3,(H,22,25)/t17-/m0/s1
InChIKeyVTENZBYUYGMQMN-KRWDZBQOSA-N
XLogP4.09
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

2-[[(2,4-dimethylphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 93155511
N-[(2R)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98754384
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-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829519
2-[[(2,5-dimethylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 46001122
N-ethyl-2-[[(2-methylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157163
N-[(2S)-butan-2-yl]-2-[[(2,4-dimethylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157192
[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832010
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002413
2-[[butan-2-yl-[(2-methoxyphenyl)methyl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 42835126
2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide
CID 42831995
N-benzyl-2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000381

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide (CID 93155518) is 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide is CCNC(=O)c1coc(CN(Cc2ccc(C)cc2C)[C@@H](C)C(C)C)n1.
What is the InChIKey of 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide?
The InChIKey is VTENZBYUYGMQMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-7-22-21(25)19-13-26-20(23-19)12-24(17(6)14(2)3)11-18-9-8-15(4)10-16(18)5/h8-10,13-14,17H,7,11-12H2,1-6H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide?
2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93155518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).