2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide

C31H36ClN4O4+ — CID 3617861

About 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide

2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide (PubChem CID 3617861) has the molecular formula C31H36ClN4O4+ and a molecular weight of 564.11 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide
• PubChem CID: 3617861
• Molecular Formula: C31H36ClN4O4+
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.24
• IUPAC Name: 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide
• SMILES: CCOc1ccc(C=NNC(=O)C(C)Oc2ccc(Cl)cc2C)cc1C[NH+]1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C31H35ClN4O4/c1-4-39-29-10-8-22(15-33-34-31(38)21(3)40-28-11-9-26(32)12-20(28)2)13-25(29)19-35-16-23-14-24(18-35)27-6-5-7-30(37)36(27)17-23/h5-13,15,21,23-24H,4,14,16-19H2,1-3H3,(H,34,38)/p+1
• InChIKey: SMURIRCFUPQOFG-UHFFFAOYSA-O
• XLogP: 3.33
• TPSA: 86.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide?

The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide (CID 3617861) is 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide.

What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide?

The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide is CCOc1ccc(C=NNC(=O)C(C)Oc2ccc(Cl)cc2C)cc1C[NH+]1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide?

The InChIKey is SMURIRCFUPQOFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35ClN4O4/c1-4-39-29-10-8-22(15-33-34-31(38)21(3)40-28-11-9-26(32)12-20(28)2)13-25(29)19-35-16-23-14-24(18-35)27-6-5-7-30(37)36(27)17-23/h5-13,15,21,23-24H,4,14,16-19H2,1-3H3,(H,34,38)/p+1.

What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide?

2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide has a molecular weight of 564.11 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methylphenoxy)-N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]propanamide is sourced from PubChem (CID 3617861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).