N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide

C30H33Cl2N3O4 — CID 156638368

About N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide

N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide (PubChem CID 156638368) has the molecular formula C30H33Cl2N3O4 and a molecular weight of 570.52 g/mol. Its IUPAC name is N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide
• PubChem CID: 156638368
• Molecular Formula: C30H33Cl2N3O4
• Molecular Weight: 570.52 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide
• SMILES: C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(NC(=O)CCc4ccccc4)CC3)cc2)O1
• InChI: InChI=1S/C30H33Cl2N3O4/c1-30(27-13-8-23(31)19-28(27)32)38-21-26(39-30)20-37-25-11-9-24(10-12-25)34-15-17-35(18-16-34)33-29(36)14-7-22-5-3-2-4-6-22/h2-6,8-13,19,26H,7,14-18,20-21H2,1H3,(H,33,36)/t26-,30+/m1/s1
• InChIKey: KQAAGNZTRNTLLU-VIZCGCQYSA-N
• XLogP: 5.45
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide?

The IUPAC name of N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide (CID 156638368) is N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide?

The canonical SMILES for N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide is C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(NC(=O)CCc4ccccc4)CC3)cc2)O1.

What is the InChIKey of N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide?

The InChIKey is KQAAGNZTRNTLLU-VIZCGCQYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O4/c1-30(27-13-8-23(31)19-28(27)32)38-21-26(39-30)20-37-25-11-9-24(10-12-25)34-15-17-35(18-16-34)33-29(36)14-7-22-5-3-2-4-6-22/h2-6,8-13,19,26H,7,14-18,20-21H2,1H3,(H,33,36)/t26-,30+/m1/s1.

What are the key properties of N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide?

N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide has a molecular weight of 570.52 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-phenylpropanamide is sourced from PubChem (CID 156638368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).