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

C33H35Cl2N5O4 — CID 13388724

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

2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 13388724) has the molecular formula C33H35Cl2N5O4 and a molecular weight of 636.58 g/mol. Its IUPAC name is 2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 13388724
• Molecular Formula: C33H35Cl2N5O4
• Molecular Weight: 636.58 g/mol
• Exact Mass: 635.21
• IUPAC Name: 2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)CN1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C33H35Cl2N5O4/c1-24-4-2-3-5-31(24)37-32(41)19-38-14-16-40(17-15-38)26-7-9-27(10-8-26)42-20-28-21-43-33(44-28,22-39-13-12-36-23-39)29-11-6-25(34)18-30(29)35/h2-13,18,23,28H,14-17,19-22H2,1H3,(H,37,41)
• InChIKey: IEAGOKYHBRHMIG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.58
LogP ≤ 5	5.61
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 2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide (CID 13388724) is 2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

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

The InChIKey is IEAGOKYHBRHMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N5O4/c1-24-4-2-3-5-31(24)37-32(41)19-38-14-16-40(17-15-38)26-7-9-27(10-8-26)42-20-28-21-43-33(44-28,22-39-13-12-36-23-39)29-11-6-25(34)18-30(29)35/h2-13,18,23,28H,14-17,19-22H2,1H3,(H,37,41).

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

2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 636.58 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 13388724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).