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

C21H31N3O4 — CID 93157933

IUPAC2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)N(Cc1nc(C(=O)N(C)CC)co1)Cc1ccc(OC)cc1OC
InChIInChI=1S/C21H31N3O4/c1-7-15(3)24(12-16-9-10-17(26-5)11-19(16)27-6)13-20-22-18(14-28-20)21(25)23(4)8-2/h9-11,14-15H,7-8,12-13H2,1-6H3/t15-/m0/s1
InChIKeyNNLGLPLDSJGAOE-HNNXBMFYSA-N
MW389.50 g/mol
LogP3.58
Rot. Bonds10

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

2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 93157933) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
PubChem CID93157933
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
SMILESCC[C@H](C)N(Cc1nc(C(=O)N(C)CC)co1)Cc1ccc(OC)cc1OC
InChIInChI=1S/C21H31N3O4/c1-7-15(3)24(12-16-9-10-17(26-5)11-19(16)27-6)13-20-22-18(14-28-20)21(25)23(4)8-2/h9-11,14-15H,7-8,12-13H2,1-6H3/t15-/m0/s1
InChIKeyNNLGLPLDSJGAOE-HNNXBMFYSA-N
XLogP3.58
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[(2R)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 93157924
N-[(2R)-butan-2-yl]-2-[[[(2R)-butan-2-yl]-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98627933
N-ethyl-2-[[(4-methoxyphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 42831339
2-[[butan-2-yl-[(2-methoxyphenyl)methyl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 42835126
[2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42834397
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 46001082
2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93156989
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833681
2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001078
N-ethyl-2-[[(2-fluorophenyl)methyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 93155452
N-butan-2-yl-2-[[butan-2-yl-(2,4-dimethoxybenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 5128901
1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42835014

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide (CID 93157933) is 2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide is CC[C@H](C)N(Cc1nc(C(=O)N(C)CC)co1)Cc1ccc(OC)cc1OC.
What is the InChIKey of 2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is NNLGLPLDSJGAOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-7-15(3)24(12-16-9-10-17(26-5)11-19(16)27-6)13-20-22-18(14-28-20)21(25)23(4)8-2/h9-11,14-15H,7-8,12-13H2,1-6H3/t15-/m0/s1.
What are the key properties of 2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide?
2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93157933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).