N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine

C31H42FN3O — CID 57239588

About N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine

N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine (PubChem CID 57239588) has the molecular formula C31H42FN3O and a molecular weight of 491.70 g/mol. Its IUPAC name is N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine.

Molecular Properties

• Compound Name: N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine
• PubChem CID: 57239588
• Molecular Formula: C31H42FN3O
• Molecular Weight: 491.70 g/mol
• Exact Mass: 491.33
• IUPAC Name: N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine
• SMILES: CCCCCC1=C(NOCCN2CCNC[C@H]2Cc2ccccc2)C(=Cc2ccc(F)cc2)CCC1
• InChI: InChI=1S/C31H42FN3O/c1-2-3-5-11-27-12-8-13-28(22-26-14-16-29(32)17-15-26)31(27)34-36-21-20-35-19-18-33-24-30(35)23-25-9-6-4-7-10-25/h4,6-7,9-10,14-17,22,30,33-34H,2-3,5,8,11-13,18-21,23-24H2,1H3/t30-/m1/s1
• InChIKey: RAFCFWLCCUBOAY-SSEXGKCCSA-N
• XLogP: 6.27
• TPSA: 36.53 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	491.70
LogP ≤ 5	6.27
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine?

The IUPAC name of N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine (CID 57239588) is N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine.

What is the SMILES notation for N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine?

The canonical SMILES for N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine is CCCCCC1=C(NOCCN2CCNC[C@H]2Cc2ccccc2)C(=Cc2ccc(F)cc2)CCC1.

What is the InChIKey of N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine?

The InChIKey is RAFCFWLCCUBOAY-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H42FN3O/c1-2-3-5-11-27-12-8-13-28(22-26-14-16-29(32)17-15-26)31(27)34-36-21-20-35-19-18-33-24-30(35)23-25-9-6-4-7-10-25/h4,6-7,9-10,14-17,22,30,33-34H,2-3,5,8,11-13,18-21,23-24H2,1H3/t30-/m1/s1.

What are the key properties of N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine?

N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine has a molecular weight of 491.70 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2-benzylpiperazin-1-yl]ethoxy]-6-[(4-fluorophenyl)methylidene]-2-pentylcyclohexen-1-amine is sourced from PubChem (CID 57239588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).