2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide

About 2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide

2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide (PubChem CID 46368637) has the molecular formula C29H30Cl2N4O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name	2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide
PubChem CID	46368637
Molecular Formula	C29H30Cl2N4O3
Molecular Weight	553.49 g/mol
Exact Mass	552.17
IUPAC Name	2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide
SMILES	CCOc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2Cl)cc1CN1CC2CC(C1)c1cccc(=O)n1C2
InChI	InChI=1S/C29H30Cl2N4O3/c1-2-38-27-9-6-19(14-32-33-28(36)12-21-7-8-24(30)13-25(21)31)10-23(27)18-34-15-20-11-22(17-34)26-4-3-5-29(37)35(26)16-20/h3-10,13-14,20,22H,2,11-12,15-18H2,1H3,(H,33,36)/b32-14+
InChIKey	BVJBXOAHTOQSPV-HIWRWHBISA-N
XLogP	4.87
TPSA	75.93 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide (CID 46368637) is 2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide is CCOc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2Cl)cc1CN1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide?

The InChIKey is BVJBXOAHTOQSPV-HIWRWHBISA-N. The full InChI is InChI=1S/C29H30Cl2N4O3/c1-2-38-27-9-6-19(14-32-33-28(36)12-21-7-8-24(30)13-25(21)31)10-23(27)18-34-15-20-11-22(17-34)26-4-3-5-29(37)35(26)16-20/h3-10,13-14,20,22H,2,11-12,15-18H2,1H3,(H,33,36)/b32-14+.

What are the key properties of 2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide?

2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide has a molecular weight of 553.49 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 46368637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).