N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C31H33N5O5 — CID 168893227

About N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 168893227) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• PubChem CID: 168893227
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
• SMILES: NCCCCNC(=O)c1cccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)c1
• InChI: InChI=1S/C31H33N5O5/c32-14-1-2-15-33-29(38)22-4-3-5-24(16-22)34-30(39)21-8-6-20(7-9-21)18-36(25-11-12-25)31(40)23-10-13-26-27(17-23)41-19-28(37)35-26/h3-10,13,16-17,25H,1-2,11-12,14-15,18-19,32H2,(H,33,38)(H,34,39)(H,35,37)
• InChIKey: OMQNYPASHRHDGE-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The IUPAC name of N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 168893227) is N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

What is the SMILES notation for N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The canonical SMILES for N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is NCCCCNC(=O)c1cccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)c1.

What is the InChIKey of N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

The InChIKey is OMQNYPASHRHDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c32-14-1-2-15-33-29(38)22-4-3-5-24(16-22)34-30(39)21-8-6-20(7-9-21)18-36(25-11-12-25)31(40)23-10-13-26-27(17-23)41-19-28(37)35-26/h3-10,13,16-17,25H,1-2,11-12,14-15,18-19,32H2,(H,33,38)(H,34,39)(H,35,37).

What are the key properties of N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?

N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 168893227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).