5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine

C24H34ClN3O — CID 57304352

About 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine

5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine (PubChem CID 57304352) has the molecular formula C24H34ClN3O and a molecular weight of 416.01 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine
• PubChem CID: 57304352
• Molecular Formula: C24H34ClN3O
• Molecular Weight: 416.01 g/mol
• Exact Mass: 415.24
• IUPAC Name: 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine
• SMILES: C=C(C1=CC(NOC(CC)N2CCN(C)CC2)=CC(C)(C)C1)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H34ClN3O/c1-6-23(28-13-11-27(5)12-14-28)29-26-22-15-20(16-24(3,4)17-22)18(2)19-7-9-21(25)10-8-19/h7-10,15,17,23,26H,2,6,11-14,16H2,1,3-5H3
• InChIKey: NXCSLUJSGBWNOS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine?

The IUPAC name of 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine (CID 57304352) is 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine.

What is the SMILES notation for 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine?

The canonical SMILES for 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine is C=C(C1=CC(NOC(CC)N2CCN(C)CC2)=CC(C)(C)C1)c1ccc(Cl)cc1.

What is the InChIKey of 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine?

The InChIKey is NXCSLUJSGBWNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O/c1-6-23(28-13-11-27(5)12-14-28)29-26-22-15-20(16-24(3,4)17-22)18(2)19-7-9-21(25)10-8-19/h7-10,15,17,23,26H,2,6,11-14,16H2,1,3-5H3.

What are the key properties of 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine?

5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine has a molecular weight of 416.01 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-chlorophenyl)ethenyl]-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propoxy]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 57304352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).