2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C29H31N3O4 — CID 58064434

About 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064434) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 58064434
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
• SMILES: Nc1ccc(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)cc1
• InChI: InChI=1S/C29H31N3O4/c30-24-10-12-25(13-11-24)31-29(35)32-15-16-36-27-18-23(9-14-26(27)32)22-7-5-21(6-8-22)20-3-1-19(2-4-20)17-28(33)34/h5-14,18-20H,1-4,15-17,30H2,(H,31,35)(H,33,34)
• InChIKey: SYASIRNZIXHXAZ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064434) is 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is Nc1ccc(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)cc1.

What is the InChIKey of 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?

The InChIKey is SYASIRNZIXHXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c30-24-10-12-25(13-11-24)31-29(35)32-15-16-36-27-18-23(9-14-26(27)32)22-7-5-21(6-8-22)20-3-1-19(2-4-20)17-28(33)34/h5-14,18-20H,1-4,15-17,30H2,(H,31,35)(H,33,34).

What are the key properties of 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 485.58 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[(4-aminophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).