2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide

C28H37N3O2 — CID 42831314

IUPAC2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(Cc2ccc(C(C)(C)C)cc2)C(C)c2ccccc2)n1
InChIInChI=1S/C28H37N3O2/c1-20(2)16-29-27(32)25-19-33-26(30-25)18-31(21(3)23-10-8-7-9-11-23)17-22-12-14-24(15-13-22)28(4,5)6/h7-15,19-21H,16-18H2,1-6H3,(H,29,32)
InChIKeyHPDARAKUIHIREJ-UHFFFAOYSA-N
MW447.62 g/mol
LogP6.12
Rot. Bonds9

About 2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide

2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (PubChem CID 42831314) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
PubChem CID42831314
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(Cc2ccc(C(C)(C)C)cc2)C(C)c2ccccc2)n1
InChIInChI=1S/C28H37N3O2/c1-20(2)16-29-27(32)25-19-33-26(30-25)18-31(21(3)23-10-8-7-9-11-23)17-22-12-14-24(15-13-22)28(4,5)6/h7-15,19-21H,16-18H2,1-6H3,(H,29,32)
InChIKeyHPDARAKUIHIREJ-UHFFFAOYSA-N
XLogP6.12
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46002516
2-[[furan-2-ylmethyl(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42833665
N-(2-methoxyethyl)-2-[[1-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833028
2-[[1-phenylethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833708
N-(2-morpholin-4-ylethyl)-2-[[1-phenylethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833709
2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42834971
N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157136
N-ethyl-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157141
2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 46149281
N-(2-methoxyethyl)-2-[[1-phenylethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46149284
N-ethyl-2-[[(2-methylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157163
2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 5022254

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (CID 42831314) is 2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)c1coc(CN(Cc2ccc(C(C)(C)C)cc2)C(C)c2ccccc2)n1.
What is the InChIKey of 2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is HPDARAKUIHIREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-20(2)16-29-27(32)25-19-33-26(30-25)18-31(21(3)23-10-8-7-9-11-23)17-22-12-14-24(15-13-22)28(4,5)6/h7-15,19-21H,16-18H2,1-6H3,(H,29,32).
What are the key properties of 2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 447.62 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42831314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).