N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C26H29N3O3 — CID 58600859

About N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600859) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 58600859
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: COCc1ccc(N2CCOc3c(C(=O)Nc4ccc(C(C)(C)C)cc4)cccc32)nc1
• InChI: InChI=1S/C26H29N3O3/c1-26(2,3)19-9-11-20(12-10-19)28-25(30)21-6-5-7-22-24(21)32-15-14-29(22)23-13-8-18(16-27-23)17-31-4/h5-13,16H,14-15,17H2,1-4H3,(H,28,30)
• InChIKey: BXIHLMKSSFUSBD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600859) is N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COCc1ccc(N2CCOc3c(C(=O)Nc4ccc(C(C)(C)C)cc4)cccc32)nc1.

What is the InChIKey of N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is BXIHLMKSSFUSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-26(2,3)19-9-11-20(12-10-19)28-25(30)21-6-5-7-22-24(21)32-15-14-29(22)23-13-8-18(16-27-23)17-31-4/h5-13,16H,14-15,17H2,1-4H3,(H,28,30).

What are the key properties of N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-4-[5-(methoxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).