(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C23H26Cl2N2O — CID 19295021

About (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 19295021) has the molecular formula C23H26Cl2N2O and a molecular weight of 417.38 g/mol. Its IUPAC name is (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
• PubChem CID: 19295021
• Molecular Formula: C23H26Cl2N2O
• Molecular Weight: 417.38 g/mol
• Exact Mass: 416.14
• IUPAC Name: (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
• SMILES: CC(C)c1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
• InChI: InChI=1S/C23H26Cl2N2O/c1-17(2)20-7-3-18(4-8-20)6-10-23(28)27-13-11-26(12-14-27)16-19-5-9-21(24)22(25)15-19/h3-10,15,17H,11-14,16H2,1-2H3/b10-6+
• InChIKey: GGDCJLDAZLAZSZ-UXBLZVDNSA-N
• XLogP: 5.47
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.38
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 19295021) is (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1.

What is the InChIKey of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?

The InChIKey is GGDCJLDAZLAZSZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H26Cl2N2O/c1-17(2)20-7-3-18(4-8-20)6-10-23(28)27-13-11-26(12-14-27)16-19-5-9-21(24)22(25)15-19/h3-10,15,17H,11-14,16H2,1-2H3/b10-6+.

What are the key properties of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?

(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 417.38 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19295021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).