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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Related Compounds

N-benzyl-2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000381
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42834853
N-benzyl-2-[[(3-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42831954
2-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46149195
2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide
CID 93157238
N-benzyl-2-[[bis[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46147604
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 83283019
N-benzyl-2-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 42835074
2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
CID 42833129
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833572
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022

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).