2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

C28H30N4O4 — CID 46001078

IUPAC2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2nc(C(=O)NCc3ccncc3)co2)C(C)c2ccccc2)c(OC)c1
InChIInChI=1S/C28H30N4O4/c1-20(22-7-5-4-6-8-22)32(17-23-9-10-24(34-2)15-26(23)35-3)18-27-31-25(19-36-27)28(33)30-16-21-11-13-29-14-12-21/h4-15,19-20H,16-18H2,1-3H3,(H,30,33)
InChIKeyBARUXFCRSMTQOI-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.78
Rot. Bonds11

About 2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46001078) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID46001078
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2nc(C(=O)NCc3ccncc3)co2)C(C)c2ccccc2)c(OC)c1
InChIInChI=1S/C28H30N4O4/c1-20(22-7-5-4-6-8-22)32(17-23-9-10-24(34-2)15-26(23)35-3)18-27-31-25(19-36-27)28(33)30-16-21-11-13-29-14-12-21/h4-15,19-20H,16-18H2,1-3H3,(H,30,33)
InChIKeyBARUXFCRSMTQOI-UHFFFAOYSA-N
XLogP4.78
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833681
2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93156989
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 46001082
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835150
2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93157177
2-[[1-phenylethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833708
N-benzyl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779145
2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833572
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98627942
N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157136
2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93156723
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 46002487

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46001078) is 2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide is COc1ccc(CN(Cc2nc(C(=O)NCc3ccncc3)co2)C(C)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is BARUXFCRSMTQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-20(22-7-5-4-6-8-22)32(17-23-9-10-24(34-2)15-26(23)35-3)18-27-31-25(19-36-27)28(33)30-16-21-11-13-29-14-12-21/h4-15,19-20H,16-18H2,1-3H3,(H,30,33).
What are the key properties of 2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46001078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).