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

C28H29N3O2 — CID 46002413

IUPACN-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NCc3ccccc3)co2)c(C)c1
InChIInChI=1S/C28H29N3O2/c1-21-13-14-25(22(2)15-21)18-31(17-24-11-7-4-8-12-24)19-27-30-26(20-33-27)28(32)29-16-23-9-5-3-6-10-23/h3-15,20H,16-19H2,1-2H3,(H,29,32)
InChIKeyFJAWJEGDVISYBQ-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.42
Rot. Bonds9

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

N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46002413) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46002413
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC NameN-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NCc3ccccc3)co2)c(C)c1
InChIInChI=1S/C28H29N3O2/c1-21-13-14-25(22(2)15-21)18-31(17-24-11-7-4-8-12-24)19-27-30-26(20-33-27)28(32)29-16-23-9-5-3-6-10-23/h3-15,20H,16-19H2,1-2H3,(H,29,32)
InChIKeyFJAWJEGDVISYBQ-UHFFFAOYSA-N
XLogP5.42
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 46002413) is N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide is Cc1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NCc3ccccc3)co2)c(C)c1.
What is the InChIKey of N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FJAWJEGDVISYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-21-13-14-25(22(2)15-21)18-31(17-24-11-7-4-8-12-24)19-27-30-26(20-33-27)28(32)29-16-23-9-5-3-6-10-23/h3-15,20H,16-19H2,1-2H3,(H,29,32).
What are the key properties of N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[benzyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46002413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).