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

C25H23ClN2O4 — CID 46354275

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

2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 46354275) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide
• PubChem CID: 46354275
• Molecular Formula: C25H23ClN2O4
• Molecular Weight: 450.92 g/mol
• Exact Mass: 450.13
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)cc1OC
• InChI: InChI=1S/C25H23ClN2O4/c1-30-21-9-6-16(13-23(21)31-2)10-11-27-25(29)18-7-8-20-22(15-18)32-24(28-20)14-17-4-3-5-19(26)12-17/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,27,29)
• InChIKey: IXVJYUYMTFMFDL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.92
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide (CID 46354275) is 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide?

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)cc1OC.

What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide?

The InChIKey is IXVJYUYMTFMFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-30-21-9-6-16(13-23(21)31-2)10-11-27-25(29)18-7-8-20-22(15-18)32-24(28-20)14-17-4-3-5-19(26)12-17/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,27,29).

What are the key properties of 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide?

2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 450.92 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 46354275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).