2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide

C31H33ClN4O3 — CID 67230760

About 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide

2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide (PubChem CID 67230760) has the molecular formula C31H33ClN4O3 and a molecular weight of 545.08 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide
• PubChem CID: 67230760
• Molecular Formula: C31H33ClN4O3
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide
• SMILES: Nc1ccccc1NC(=O)/C=C/c1ccc(C(CCCN2CC3CC2CO3)C(=O)Nc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H33ClN4O3/c32-23-12-14-24(15-13-23)34-31(38)27(4-3-17-36-19-26-18-25(36)20-39-26)22-10-7-21(8-11-22)9-16-30(37)35-29-6-2-1-5-28(29)33/h1-2,5-16,25-27H,3-4,17-20,33H2,(H,34,38)(H,35,37)/b16-9+
• InChIKey: AKIJPBSIEWFPTE-CXUHLZMHSA-N
• XLogP: 5.55
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide?

The IUPAC name of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide (CID 67230760) is 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide.

What is the SMILES notation for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide?

The canonical SMILES for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide is Nc1ccccc1NC(=O)/C=C/c1ccc(C(CCCN2CC3CC2CO3)C(=O)Nc2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide?

The InChIKey is AKIJPBSIEWFPTE-CXUHLZMHSA-N. The full InChI is InChI=1S/C31H33ClN4O3/c32-23-12-14-24(15-13-23)34-31(38)27(4-3-17-36-19-26-18-25(36)20-39-26)22-10-7-21(8-11-22)9-16-30(37)35-29-6-2-1-5-28(29)33/h1-2,5-16,25-27H,3-4,17-20,33H2,(H,34,38)(H,35,37)/b16-9+.

What are the key properties of 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide?

2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide has a molecular weight of 545.08 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pentanamide is sourced from PubChem (CID 67230760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).