N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane

C26H44N2O4 — CID 143729554

About N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane

N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane (PubChem CID 143729554) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane
• PubChem CID: 143729554
• Molecular Formula: C26H44N2O4
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.33
• IUPAC Name: N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane
• SMILES: CCC.CC[C@@H](C)N(C(=O)c1ccc2c(c1)N(CCCCOC)C(=O)C(C)(C)O2)C(C)C
• InChI: InChI=1S/C23H36N2O4.C3H8/c1-8-17(4)25(16(2)3)21(26)18-11-12-20-19(15-18)24(13-9-10-14-28-7)22(27)23(5,6)29-20;1-3-2/h11-12,15-17H,8-10,13-14H2,1-7H3;3H2,1-2H3/t17-;/m1./s1
• InChIKey: XWEPZQWAOYGYBP-UNTBIKODSA-N
• XLogP: 5.68
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane?

The IUPAC name of N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane (CID 143729554) is N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane.

What is the SMILES notation for N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane?

The canonical SMILES for N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane is CCC.CC[C@@H](C)N(C(=O)c1ccc2c(c1)N(CCCCOC)C(=O)C(C)(C)O2)C(C)C.

What is the InChIKey of N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane?

The InChIKey is XWEPZQWAOYGYBP-UNTBIKODSA-N. The full InChI is InChI=1S/C23H36N2O4.C3H8/c1-8-17(4)25(16(2)3)21(26)18-11-12-20-19(15-18)24(13-9-10-14-28-7)22(27)23(5,6)29-20;1-3-2/h11-12,15-17H,8-10,13-14H2,1-7H3;3H2,1-2H3/t17-;/m1./s1.

What are the key properties of N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane?

N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane has a molecular weight of 448.65 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane is sourced from PubChem (CID 143729554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).