4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide

C23H22Cl2N4O3 — CID 174229518

About 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide

4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 174229518) has the molecular formula C23H22Cl2N4O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 174229518
• Molecular Formula: C23H22Cl2N4O3
• Molecular Weight: 473.36 g/mol
• Exact Mass: 472.11
• IUPAC Name: 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide
• SMILES: NC(=NO)c1ccc(N2CC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C2)cc1
• InChI: InChI=1S/C23H22Cl2N4O3/c24-18-2-1-3-19(25)20(18)21-17(22(32-28-21)13-4-5-13)12-31-16-10-29(11-16)15-8-6-14(7-9-15)23(26)27-30/h1-3,6-9,13,16,30H,4-5,10-12H2,(H2,26,27)
• InChIKey: BAJYCWQPRWHZTD-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide (CID 174229518) is 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(N2CC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)C2)cc1.

What is the InChIKey of 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide?

The InChIKey is BAJYCWQPRWHZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3/c24-18-2-1-3-19(25)20(18)21-17(22(32-28-21)13-4-5-13)12-31-16-10-29(11-16)15-8-6-14(7-9-15)23(26)27-30/h1-3,6-9,13,16,30H,4-5,10-12H2,(H2,26,27).

What are the key properties of 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide?

4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 473.36 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]azetidin-1-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 174229518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).