2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide

C24H23N3O4 — CID 24790294

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCCc4ccncc4)cc3o2)cc1OC
InChIInChI=1S/C24H23N3O4/c1-29-20-6-3-17(13-22(20)30-2)14-23-27-19-5-4-18(15-21(19)31-23)24(28)26-12-9-16-7-10-25-11-8-16/h3-8,10-11,13,15H,9,12,14H2,1-2H3,(H,26,28)
InChIKeyYXKXUJHCKHAIBH-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.80
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 24790294) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide
PubChem CID24790294
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NCCc4ccncc4)cc3o2)cc1OC
InChIInChI=1S/C24H23N3O4/c1-29-20-6-3-17(13-22(20)30-2)14-23-27-19-5-4-18(15-21(19)31-23)24(28)26-12-9-16-7-10-25-11-8-16/h3-8,10-11,13,15H,9,12,14H2,1-2H3,(H,26,28)
InChIKeyYXKXUJHCKHAIBH-UHFFFAOYSA-N
XLogP3.80
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 46354275
2-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24817058
2-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089373
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110711801
3,4-dimethoxy-N-[[3-(2-pyridin-4-ylethylcarbamoyl)phenyl]methyl]benzamide
CID 44819015
2-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089650
2-[(4-methoxyphenyl)methyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 72888275
2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
CID 25302746
2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[(1R)-1-pyridin-2-ylethyl]-1,3-benzoxazole-6-carboxamide
CID 31225037
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]pyridine-4-carboxamide
CID 110791080
2-benzyl-N-(2-thiophen-2-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089382
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide (CID 24790294) is 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NCCc4ccncc4)cc3o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is YXKXUJHCKHAIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-29-20-6-3-17(13-22(20)30-2)14-23-27-19-5-4-18(15-21(19)31-23)24(28)26-12-9-16-7-10-25-11-8-16/h3-8,10-11,13,15H,9,12,14H2,1-2H3,(H,26,28).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-(2-pyridin-4-ylethyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24790294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).