N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide

C29H33N5O5 — CID 176659573

About N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide

N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide (PubChem CID 176659573) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide
• PubChem CID: 176659573
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide
• SMILES: CC(C)(O)CC/N=C/c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccc(N3CCOCC3)cc2)cc1N
• InChI: InChI=1S/C29H33N5O5/c1-29(2,36)10-11-31-19-22-17-27(32-28(35)21-4-3-5-24(16-21)34(37)38)25(18-26(22)30)20-6-8-23(9-7-20)33-12-14-39-15-13-33/h3-9,16-19,36H,10-15,30H2,1-2H3,(H,32,35)/b31-19+
• InChIKey: CQECRWODNOGXQS-ZCTHSVRISA-N
• XLogP: 4.51
• TPSA: 143.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide?

The IUPAC name of N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide (CID 176659573) is N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide.

What is the SMILES notation for N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide?

The canonical SMILES for N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide is CC(C)(O)CC/N=C/c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccc(N3CCOCC3)cc2)cc1N.

What is the InChIKey of N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide?

The InChIKey is CQECRWODNOGXQS-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H33N5O5/c1-29(2,36)10-11-31-19-22-17-27(32-28(35)21-4-3-5-24(16-21)34(37)38)25(18-26(22)30)20-6-8-23(9-7-20)33-12-14-39-15-13-33/h3-9,16-19,36H,10-15,30H2,1-2H3,(H,32,35)/b31-19+.

What are the key properties of N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide?

N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide has a molecular weight of 531.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 176659573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).