1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one

C38H45N3O2 — CID 158415746

About 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one

1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one (PubChem CID 158415746) has the molecular formula C38H45N3O2 and a molecular weight of 575.80 g/mol. Its IUPAC name is 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one
• PubChem CID: 158415746
• Molecular Formula: C38H45N3O2
• Molecular Weight: 575.80 g/mol
• Exact Mass: 575.35
• IUPAC Name: 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one
• SMILES: CC(C)N1CCN(c2cccc(-c3ccccc3CCOCc3ccc(CCC(=O)CCc4cccnc4)cc3)c2)CC1
• InChI: InChI=1S/C38H45N3O2/c1-30(2)40-22-24-41(25-23-40)36-10-5-9-35(27-36)38-11-4-3-8-34(38)20-26-43-29-33-14-12-31(13-15-33)16-18-37(42)19-17-32-7-6-21-39-28-32/h3-15,21,27-28,30H,16-20,22-26,29H2,1-2H3
• InChIKey: LHDAUIVEPUOROI-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.80
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one?

The IUPAC name of 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one (CID 158415746) is 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one.

What is the SMILES notation for 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one?

The canonical SMILES for 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one is CC(C)N1CCN(c2cccc(-c3ccccc3CCOCc3ccc(CCC(=O)CCc4cccnc4)cc3)c2)CC1.

What is the InChIKey of 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one?

The InChIKey is LHDAUIVEPUOROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O2/c1-30(2)40-22-24-41(25-23-40)36-10-5-9-35(27-36)38-11-4-3-8-34(38)20-26-43-29-33-14-12-31(13-15-33)16-18-37(42)19-17-32-7-6-21-39-28-32/h3-15,21,27-28,30H,16-20,22-26,29H2,1-2H3.

What are the key properties of 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one?

1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one has a molecular weight of 575.80 g/mol, XLogP of 7.17, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one is sourced from PubChem (CID 158415746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).