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

C27H26ClN3O2 — CID 46000191

IUPAC2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCC(NC(=O)c1coc(CN(Cc2ccccc2)Cc2cccc(Cl)c2)n1)c1ccccc1
InChIInChI=1S/C27H26ClN3O2/c1-20(23-12-6-3-7-13-23)29-27(32)25-19-33-26(30-25)18-31(16-21-9-4-2-5-10-21)17-22-11-8-14-24(28)15-22/h2-15,19-20H,16-18H2,1H3,(H,29,32)
InChIKeyMYWKPVPVKFJPTF-UHFFFAOYSA-N
MW459.98 g/mol
LogP6.02
Rot. Bonds9

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

2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000191) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
PubChem CID46000191
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCC(NC(=O)c1coc(CN(Cc2ccccc2)Cc2cccc(Cl)c2)n1)c1ccccc1
InChIInChI=1S/C27H26ClN3O2/c1-20(23-12-6-3-7-13-23)29-27(32)25-19-33-26(30-25)18-31(16-21-9-4-2-5-10-21)17-22-11-8-14-24(28)15-22/h2-15,19-20H,16-18H2,1H3,(H,29,32)
InChIKeyMYWKPVPVKFJPTF-UHFFFAOYSA-N
XLogP6.02
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98401339
2-[[(3-chlorophenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156924
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 42833530
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98436168
2-[[(3-chlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42682095
2-[[1,3-benzodioxol-5-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241
2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46147461
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001264
2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000284
2-[[(2,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158045

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (CID 46000191) is 2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is CC(NC(=O)c1coc(CN(Cc2ccccc2)Cc2cccc(Cl)c2)n1)c1ccccc1.
What is the InChIKey of 2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is MYWKPVPVKFJPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-20(23-12-6-3-7-13-23)29-27(32)25-19-33-26(30-25)18-31(16-21-9-4-2-5-10-21)17-22-11-8-14-24(28)15-22/h2-15,19-20H,16-18H2,1H3,(H,29,32).
What are the key properties of 2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).