bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate

C42H44Cl4N10O9 — CID 88771118

About bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate

bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate (PubChem CID 88771118) has the molecular formula C42H44Cl4N10O9 and a molecular weight of 974.69 g/mol. Its IUPAC name is bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate.

Molecular Properties

• Compound Name: bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate
• PubChem CID: 88771118
• Molecular Formula: C42H44Cl4N10O9
• Molecular Weight: 974.69 g/mol
• Exact Mass: 972.20
• IUPAC Name: bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate
• SMILES: NNC(=O)Nc1ccc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.NNC(=O)Nc1ccc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.O
• InChI: InChI=1S/2C21H21Cl2N5O4.H2O/c2*22-14-1-6-18(19(23)9-14)21(12-28-8-7-25-13-28)31-11-17(32-21)10-30-16-4-2-15(3-5-16)26-20(29)27-24;/h2*1-9,13,17H,10-12,24H2,(H2,26,27,29);1H2
• InChIKey: VRZJDOCOOWPJCG-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 256.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	974.69
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate?

The IUPAC name of bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate (CID 88771118) is bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate.

What is the SMILES notation for bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate?

The canonical SMILES for bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate is NNC(=O)Nc1ccc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.NNC(=O)Nc1ccc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.O.

What is the InChIKey of bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate?

The InChIKey is VRZJDOCOOWPJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21Cl2N5O4.H2O/c2*22-14-1-6-18(19(23)9-14)21(12-28-8-7-25-13-28)31-11-17(32-21)10-30-16-4-2-15(3-5-16)26-20(29)27-24;/h2*1-9,13,17H,10-12,24H2,(H2,26,27,29);1H2.

What are the key properties of bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate?

bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate has a molecular weight of 974.69 g/mol, XLogP of 6.24, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate is sourced from PubChem (CID 88771118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).