3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea

C29H36Cl2N6O4 — CID 13388752

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

3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea (PubChem CID 13388752) has the molecular formula C29H36Cl2N6O4 and a molecular weight of 603.55 g/mol. Its IUPAC name is 3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea
• PubChem CID: 13388752
• Molecular Formula: C29H36Cl2N6O4
• Molecular Weight: 603.55 g/mol
• Exact Mass: 602.22
• IUPAC Name: 3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea
• SMILES: CN(C)C(=O)NCCN1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C29H36Cl2N6O4/c1-34(2)28(38)33-10-12-35-13-15-37(16-14-35)23-4-6-24(7-5-23)39-18-25-19-40-29(41-25,20-36-11-9-32-21-36)26-8-3-22(30)17-27(26)31/h3-9,11,17,21,25H,10,12-16,18-20H2,1-2H3,(H,33,38)
• InChIKey: YJKBGDQHWVLDML-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 84.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	3.93
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 3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea?

The IUPAC name of 3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea (CID 13388752) is 3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea.

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

The canonical SMILES for 3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCN1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

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

The InChIKey is YJKBGDQHWVLDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N6O4/c1-34(2)28(38)33-10-12-35-13-15-37(16-14-35)23-4-6-24(7-5-23)39-18-25-19-40-29(41-25,20-36-11-9-32-21-36)26-8-3-22(30)17-27(26)31/h3-9,11,17,21,25H,10,12-16,18-20H2,1-2H3,(H,33,38).

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

3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea has a molecular weight of 603.55 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 13388752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).