(3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride

C28H23Cl5N2O2 — CID 158842240

About (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride

(3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride (PubChem CID 158842240) has the molecular formula C28H23Cl5N2O2 and a molecular weight of 596.77 g/mol. Its IUPAC name is (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride
• PubChem CID: 158842240
• Molecular Formula: C28H23Cl5N2O2
• Molecular Weight: 596.77 g/mol
• Exact Mass: 594.02
• IUPAC Name: (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride
• SMILES: Cl.NC(Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C28H22Cl4N2O2.ClH/c29-22-8-6-18(12-24(22)31)10-20-15-34(28(36)26(33)14-17-4-2-1-3-5-17)16-21(27(20)35)11-19-7-9-23(30)25(32)13-19;/h1-13,26H,14-16,33H2;1H/b20-10+,21-11+
• InChIKey: UMWXLEVUBFNYIK-CUBOLJEZSA-N
• XLogP: 7.17
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride?

The IUPAC name of (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride (CID 158842240) is (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride.

What is the SMILES notation for (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride?

The canonical SMILES for (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride is Cl.NC(Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride?

The InChIKey is UMWXLEVUBFNYIK-CUBOLJEZSA-N. The full InChI is InChI=1S/C28H22Cl4N2O2.ClH/c29-22-8-6-18(12-24(22)31)10-20-15-34(28(36)26(33)14-17-4-2-1-3-5-17)16-21(27(20)35)11-19-7-9-23(30)25(32)13-19;/h1-13,26H,14-16,33H2;1H/b20-10+,21-11+;.

What are the key properties of (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride?

(3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride has a molecular weight of 596.77 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-1-(2-amino-3-phenylpropanoyl)-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one;hydrochloride is sourced from PubChem (CID 158842240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).