N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

C31H43N5O5 — CID 143914562

About N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 143914562) has the molecular formula C31H43N5O5 and a molecular weight of 565.72 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
• PubChem CID: 143914562
• Molecular Formula: C31H43N5O5
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.33
• IUPAC Name: N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
• SMILES: N/C=C(\N)c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1
• InChI: InChI=1S/C31H43N5O5/c32-20-26(33)24-6-4-5-22(19-24)12-17-40-18-13-29(39)36(25-7-2-1-3-8-25)16-15-34-14-11-23-9-10-27(37)30-31(23)41-21-28(38)35-30/h4-6,9-10,19-20,25,34,37H,1-3,7-8,11-18,21,32-33H2,(H,35,38)/b26-20-
• InChIKey: DAYZUVMVIXARMK-QOMWVZHYSA-N
• XLogP: 2.88
• TPSA: 152.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

The IUPAC name of N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 143914562) is N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

What is the SMILES notation for N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

The canonical SMILES for N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is N/C=C(\N)c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCCC2)c1.

What is the InChIKey of N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

The InChIKey is DAYZUVMVIXARMK-QOMWVZHYSA-N. The full InChI is InChI=1S/C31H43N5O5/c32-20-26(33)24-6-4-5-22(19-24)12-17-40-18-13-29(39)36(25-7-2-1-3-8-25)16-15-34-14-11-23-9-10-27(37)30-31(23)41-21-28(38)35-30/h4-6,9-10,19-20,25,34,37H,1-3,7-8,11-18,21,32-33H2,(H,35,38)/b26-20-.

What are the key properties of N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 565.72 g/mol, XLogP of 2.88, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[2-[3-[(Z)-1,2-diaminoethenyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 143914562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).