2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide

C25H25N3O4 — CID 25237603

IUPAC2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESCOc1cccc(C(=O)N/N=C(\C)c2ccc(NC(=O)Cc3ccccc3)cc2)c1OC
InChIInChI=1S/C25H25N3O4/c1-17(27-28-25(30)21-10-7-11-22(31-2)24(21)32-3)19-12-14-20(15-13-19)26-23(29)16-18-8-5-4-6-9-18/h4-15H,16H2,1-3H3,(H,26,29)(H,28,30)/b27-17+
InChIKeyVHUIQLATQYDCQB-WPWMEQJKSA-N
MW431.49 g/mol
LogP4.04
Rot. Bonds8

About 2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide

2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide (PubChem CID 25237603) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide
PubChem CID25237603
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESCOc1cccc(C(=O)N/N=C(\C)c2ccc(NC(=O)Cc3ccccc3)cc2)c1OC
InChIInChI=1S/C25H25N3O4/c1-17(27-28-25(30)21-10-7-11-22(31-2)24(21)32-3)19-12-14-20(15-13-19)26-23(29)16-18-8-5-4-6-9-18/h4-15H,16H2,1-3H3,(H,26,29)(H,28,30)/b27-17+
InChIKeyVHUIQLATQYDCQB-WPWMEQJKSA-N
XLogP4.04
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide?
The IUPAC name of 2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide (CID 25237603) is 2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide?
The canonical SMILES for 2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide is COc1cccc(C(=O)N/N=C(\C)c2ccc(NC(=O)Cc3ccccc3)cc2)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide?
The InChIKey is VHUIQLATQYDCQB-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-17(27-28-25(30)21-10-7-11-22(31-2)24(21)32-3)19-12-14-20(15-13-19)26-23(29)16-18-8-5-4-6-9-18/h4-15H,16H2,1-3H3,(H,26,29)(H,28,30)/b27-17+.
What are the key properties of 2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide?
2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide has a molecular weight of 431.49 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-[(E)-1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 25237603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).