N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane

C36H45N5O6 — CID 168893245

About N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane

N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane (PubChem CID 168893245) has the molecular formula C36H45N5O6 and a molecular weight of 643.78 g/mol. Its IUPAC name is N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane
• PubChem CID: 168893245
• Molecular Formula: C36H45N5O6
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.34
• IUPAC Name: N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane
• SMILES: C=C(NCCOCCOCCN)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.CC
• InChI: InChI=1S/C34H39N5O6.C2H6/c1-23(36-15-17-44-19-18-43-16-14-35)25-6-9-28(10-7-25)37-33(41)26-4-2-24(3-5-26)21-39(29-11-12-29)34(42)27-8-13-30-31(20-27)45-22-32(40)38-30;1-2/h2-10,13,20,29,36H,1,11-12,14-19,21-22,35H2,(H,37,41)(H,38,40);1-2H3
• InChIKey: FHYWMEQMGBAUJO-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 144.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane?

The IUPAC name of N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane (CID 168893245) is N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane.

What is the SMILES notation for N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane?

The canonical SMILES for N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane is C=C(NCCOCCOCCN)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.CC.

What is the InChIKey of N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane?

The InChIKey is FHYWMEQMGBAUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O6.C2H6/c1-23(36-15-17-44-19-18-43-16-14-35)25-6-9-28(10-7-25)37-33(41)26-4-2-24(3-5-26)21-39(29-11-12-29)34(42)27-8-13-30-31(20-27)45-22-32(40)38-30;1-2/h2-10,13,20,29,36H,1,11-12,14-19,21-22,35H2,(H,37,41)(H,38,40);1-2H3.

What are the key properties of N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane?

N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane has a molecular weight of 643.78 g/mol, XLogP of 4.65, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane is sourced from PubChem (CID 168893245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).