3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide

C28H34Cl2N4O2 — CID 3586028

About 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide

3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide (PubChem CID 3586028) has the molecular formula C28H34Cl2N4O2 and a molecular weight of 529.51 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
• PubChem CID: 3586028
• Molecular Formula: C28H34Cl2N4O2
• Molecular Weight: 529.51 g/mol
• Exact Mass: 528.21
• IUPAC Name: 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
• SMILES: O=C(C=Cc1cccc(Cl)c1)NCCCN1CCN(CCCNC(=O)C=Cc2cccc(Cl)c2)CC1
• InChI: InChI=1S/C28H34Cl2N4O2/c29-25-7-1-5-23(21-25)9-11-27(35)31-13-3-15-33-17-19-34(20-18-33)16-4-14-32-28(36)12-10-24-6-2-8-26(30)22-24/h1-2,5-12,21-22H,3-4,13-20H2,(H,31,35)(H,32,36)
• InChIKey: GQAHUFRNRRKBOY-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide?

The IUPAC name of 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide (CID 3586028) is 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide.

What is the SMILES notation for 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide?

The canonical SMILES for 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide is O=C(C=Cc1cccc(Cl)c1)NCCCN1CCN(CCCNC(=O)C=Cc2cccc(Cl)c2)CC1.

What is the InChIKey of 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide?

The InChIKey is GQAHUFRNRRKBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O2/c29-25-7-1-5-23(21-25)9-11-27(35)31-13-3-15-33-17-19-34(20-18-33)16-4-14-32-28(36)12-10-24-6-2-8-26(30)22-24/h1-2,5-12,21-22H,3-4,13-20H2,(H,31,35)(H,32,36).

What are the key properties of 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide?

3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide has a molecular weight of 529.51 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 3586028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).