[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

C23H33N3O2 — CID 42832010

IUPAC[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C)c(CN(Cc2nc(C(=O)N3CCCC3)co2)C(C)C(C)C)c1
InChIInChI=1S/C23H33N3O2/c1-16(2)19(5)26(13-20-12-17(3)8-9-18(20)4)14-22-24-21(15-28-22)23(27)25-10-6-7-11-25/h8-9,12,15-16,19H,6-7,10-11,13-14H2,1-5H3
InChIKeyVHWMLFXRUGCORS-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.57
Rot. Bonds7

About [2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42832010) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is [2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42832010
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C)c(CN(Cc2nc(C(=O)N3CCCC3)co2)C(C)C(C)C)c1
InChIInChI=1S/C23H33N3O2/c1-16(2)19(5)26(13-20-12-17(3)8-9-18(20)4)14-22-24-21(15-28-22)23(27)25-10-6-7-11-25/h8-9,12,15-16,19H,6-7,10-11,13-14H2,1-5H3
InChIKeyVHWMLFXRUGCORS-UHFFFAOYSA-N
XLogP4.57
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829519
[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832021
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-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 93157084
1-[4-[2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42834595
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
2-[[(2,4-dimethylphenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 93155518
1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42831355
[2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 46001316
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832206
[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 46001147

Frequently Asked Questions

What is the IUPAC name of [2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (CID 42832010) is [2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(C)c(CN(Cc2nc(C(=O)N3CCCC3)co2)C(C)C(C)C)c1.
What is the InChIKey of [2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VHWMLFXRUGCORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-16(2)19(5)26(13-20-12-17(3)8-9-18(20)4)14-22-24-21(15-28-22)23(27)25-10-6-7-11-25/h8-9,12,15-16,19H,6-7,10-11,13-14H2,1-5H3.
What are the key properties of [2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 383.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42832010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).