2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

C23H24N4O4 — CID 24817058

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCCn4ccnc4C)cc3o2)cc1OC
InChIInChI=1S/C23H24N4O4/c1-15-24-8-10-27(15)11-9-25-23(28)17-5-6-18-20(14-17)31-22(26-18)13-16-4-7-19(29-2)21(12-16)30-3/h4-8,10,12,14H,9,11,13H2,1-3H3,(H,25,28)
InChIKeySTYULCIZNRRGCC-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.37
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24817058) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
PubChem CID24817058
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCCn4ccnc4C)cc3o2)cc1OC
InChIInChI=1S/C23H24N4O4/c1-15-24-8-10-27(15)11-9-25-23(28)17-5-6-18-20(14-17)31-22(26-18)13-16-4-7-19(29-2)21(12-16)30-3/h4-8,10,12,14H,9,11,13H2,1-3H3,(H,25,28)
InChIKeySTYULCIZNRRGCC-UHFFFAOYSA-N
XLogP3.37
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 24790294
2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 46354275
2-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089373
2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 72888275
2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide
CID 31225037
2-[(4-methoxyphenyl)methyl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 25478646
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110711801
2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
CID 25302746
3,4-dimethoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 92679900
3-methoxy-N-methyl-4-[2-[4-(2-methylimidazol-1-yl)butanoylamino]ethyl]benzamide
CID 166428137
3,4-dimethoxy-N-(2-pyrrol-1-ylethyl)benzamide
CID 110716250
3-fluoro-4-methoxy-N-[2-(2-pyrazin-2-ylimidazol-1-yl)ethyl]benzamide
CID 122243744

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide (CID 24817058) is 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NCCn4ccnc4C)cc3o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is STYULCIZNRRGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15-24-8-10-27(15)11-9-25-23(28)17-5-6-18-20(14-17)31-22(26-18)13-16-4-7-19(29-2)21(12-16)30-3/h4-8,10,12,14H,9,11,13H2,1-3H3,(H,25,28).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24817058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).