N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide

C24H25BrClN3O3 — CID 135174196

About N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide

N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide (PubChem CID 135174196) has the molecular formula C24H25BrClN3O3 and a molecular weight of 518.84 g/mol. Its IUPAC name is N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide
• PubChem CID: 135174196
• Molecular Formula: C24H25BrClN3O3
• Molecular Weight: 518.84 g/mol
• Exact Mass: 517.08
• IUPAC Name: N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide
• SMILES: C=CCOc1cc(/C=C/c2ccc(Cl)cc2Br)cc(C(=O)NCC(=O)NCC2CNC2)c1
• InChI: InChI=1S/C24H25BrClN3O3/c1-2-7-32-21-9-16(3-4-18-5-6-20(26)11-22(18)25)8-19(10-21)24(31)29-15-23(30)28-14-17-12-27-13-17/h2-6,8-11,17,27H,1,7,12-15H2,(H,28,30)(H,29,31)/b4-3+
• InChIKey: GUKWJYZGCJDPQP-ONEGZZNKSA-N
• XLogP: 3.90
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.84
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide?

The IUPAC name of N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide (CID 135174196) is N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide.

What is the SMILES notation for N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide?

The canonical SMILES for N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide is C=CCOc1cc(/C=C/c2ccc(Cl)cc2Br)cc(C(=O)NCC(=O)NCC2CNC2)c1.

What is the InChIKey of N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide?

The InChIKey is GUKWJYZGCJDPQP-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H25BrClN3O3/c1-2-7-32-21-9-16(3-4-18-5-6-20(26)11-22(18)25)8-19(10-21)24(31)29-15-23(30)28-14-17-12-27-13-17/h2-6,8-11,17,27H,1,7,12-15H2,(H,28,30)(H,29,31)/b4-3+.

What are the key properties of N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide?

N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide has a molecular weight of 518.84 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxybenzamide is sourced from PubChem (CID 135174196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).