2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide

C23H26ClN3O2 — CID 46000176

IUPAC2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(Cc2ccccc2)Cc2ccccc2Cl)n1
InChIInChI=1S/C23H26ClN3O2/c1-17(2)12-25-23(28)21-16-29-22(26-21)15-27(13-18-8-4-3-5-9-18)14-19-10-6-7-11-20(19)24/h3-11,16-17H,12-15H2,1-2H3,(H,25,28)
InChIKeyAJYLCEIEGSQVEB-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.92
Rot. Bonds9

About 2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide

2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000176) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
PubChem CID46000176
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CNC(=O)c1coc(CN(Cc2ccccc2)Cc2ccccc2Cl)n1
InChIInChI=1S/C23H26ClN3O2/c1-17(2)12-25-23(28)21-16-29-22(26-21)15-27(13-18-8-4-3-5-9-18)14-19-10-6-7-11-20(19)24/h3-11,16-17H,12-15H2,1-2H3,(H,25,28)
InChIKeyAJYLCEIEGSQVEB-UHFFFAOYSA-N
XLogP4.92
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46147603
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001264
2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002445
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46002516
2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42829332
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42834853
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002413
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001286
2-[[benzyl(furan-2-ylmethyl)amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 24712766
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001283
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000191

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide (CID 46000176) is 2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is CC(C)CNC(=O)c1coc(CN(Cc2ccccc2)Cc2ccccc2Cl)n1.
What is the InChIKey of 2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is AJYLCEIEGSQVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-17(2)12-25-23(28)21-16-29-22(26-21)15-27(13-18-8-4-3-5-9-18)14-19-10-6-7-11-20(19)24/h3-11,16-17H,12-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide?
2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).