1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine

C26H35ClN2O3 — CID 143164360

About 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine

1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine (PubChem CID 143164360) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
• PubChem CID: 143164360
• Molecular Formula: C26H35ClN2O3
• Molecular Weight: 459.03 g/mol
• Exact Mass: 458.23
• IUPAC Name: 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
• SMILES: CC[C@]1(c2ccc(Cl)cc2C)OCC(COc2ccc(N3CCN(C(C)C)CC3)cc2)O1
• InChI: InChI=1S/C26H35ClN2O3/c1-5-26(25-11-6-21(27)16-20(25)4)31-18-24(32-26)17-30-23-9-7-22(8-10-23)29-14-12-28(13-15-29)19(2)3/h6-11,16,19,24H,5,12-15,17-18H2,1-4H3/t24?,26-/m0/s1
• InChIKey: BLHDLYQTGMUVGK-JKGBFCRXSA-N
• XLogP: 5.24
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.03
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?

The IUPAC name of 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine (CID 143164360) is 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine.

What is the SMILES notation for 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?

The canonical SMILES for 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine is CC[C@]1(c2ccc(Cl)cc2C)OCC(COc2ccc(N3CCN(C(C)C)CC3)cc2)O1.

What is the InChIKey of 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?

The InChIKey is BLHDLYQTGMUVGK-JKGBFCRXSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-5-26(25-11-6-21(27)16-20(25)4)31-18-24(32-26)17-30-23-9-7-22(8-10-23)29-14-12-28(13-15-29)19(2)3/h6-11,16,19,24H,5,12-15,17-18H2,1-4H3/t24?,26-/m0/s1.

What are the key properties of 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine?

1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine has a molecular weight of 459.03 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 143164360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).