1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate

C29H35Cl2N5O6 — CID 144680480

About 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate

1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate (PubChem CID 144680480) has the molecular formula C29H35Cl2N5O6 and a molecular weight of 620.53 g/mol. Its IUPAC name is 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate
• PubChem CID: 144680480
• Molecular Formula: C29H35Cl2N5O6
• Molecular Weight: 620.53 g/mol
• Exact Mass: 619.20
• IUPAC Name: 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)O3)cc2)CC1.Clc1cccc(Cl)c1
• InChI: InChI=1S/C23H31N5O6.C6H4Cl2/c1-2-31-21(29)13-25-23(30)28-11-9-27(10-12-28)18-3-5-19(6-4-18)32-15-20-16-33-22(34-20)14-26-8-7-24-17-26;7-5-2-1-3-6(8)4-5/h3-8,17,20,22H,2,9-16H2,1H3,(H,25,30);1-4H
• InChIKey: AZLNAWYVPMUCDB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate?

The IUPAC name of 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate (CID 144680480) is 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate.

What is the SMILES notation for 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate?

The canonical SMILES for 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)O3)cc2)CC1.Clc1cccc(Cl)c1.

What is the InChIKey of 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate?

The InChIKey is AZLNAWYVPMUCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O6.C6H4Cl2/c1-2-31-21(29)13-25-23(30)28-11-9-27(10-12-28)18-3-5-19(6-4-18)32-15-20-16-33-22(34-20)14-26-8-7-24-17-26;7-5-2-1-3-6(8)4-5/h3-8,17,20,22H,2,9-16H2,1H3,(H,25,30);1-4H.

What are the key properties of 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate?

1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate has a molecular weight of 620.53 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dichlorobenzene;ethyl 2-[[4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 144680480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).