N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide

C28H33Cl2N5O4 — CID 54312269

About N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide

N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide (PubChem CID 54312269) has the molecular formula C28H33Cl2N5O4 and a molecular weight of 574.51 g/mol. Its IUPAC name is N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide
• PubChem CID: 54312269
• Molecular Formula: C28H33Cl2N5O4
• Molecular Weight: 574.51 g/mol
• Exact Mass: 573.19
• IUPAC Name: N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide
• SMILES: CC(=O)NCCN1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C28H33Cl2N5O4/c1-21(36)32-9-11-33-12-14-35(15-13-33)23-3-5-24(6-4-23)37-17-25-18-38-28(39-25,19-34-10-8-31-20-34)26-7-2-22(29)16-27(26)30/h2-8,10,16,20,25H,9,11-15,17-19H2,1H3,(H,32,36)/t25-,28-/m1/s1
• InChIKey: SLSFONYJBFSTHA-LEAFIULHSA-N
• XLogP: 3.80
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide?

The IUPAC name of N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide (CID 54312269) is N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide.

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

The canonical SMILES for N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide is CC(=O)NCCN1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

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

The InChIKey is SLSFONYJBFSTHA-LEAFIULHSA-N. The full InChI is InChI=1S/C28H33Cl2N5O4/c1-21(36)32-9-11-33-12-14-35(15-13-33)23-3-5-24(6-4-23)37-17-25-18-38-28(39-25,19-34-10-8-31-20-34)26-7-2-22(29)16-27(26)30/h2-8,10,16,20,25H,9,11-15,17-19H2,1H3,(H,32,36)/t25-,28-/m1/s1.

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

N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 574.51 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 54312269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).