[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate

C22H19N3O4 — CID 5348559

IUPAC[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate
SMILESN/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O4/c23-20(15-16-11-13-19(14-12-16)25(27)28)24-29-22(26)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15H2,(H2,23,24)
InChIKeyVOHLOXVZTUDANM-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.78
Rot. Bonds7

About [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate

[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate (PubChem CID 5348559) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate
PubChem CID5348559
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate
SMILESN/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O4/c23-20(15-16-11-13-19(14-12-16)25(27)28)24-29-22(26)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15H2,(H2,23,24)
InChIKeyVOHLOXVZTUDANM-UHFFFAOYSA-N
XLogP3.78
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate?
The IUPAC name of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate (CID 5348559) is [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate.
What is the SMILES notation for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate?
The canonical SMILES for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate is N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate?
The InChIKey is VOHLOXVZTUDANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c23-20(15-16-11-13-19(14-12-16)25(27)28)24-29-22(26)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15H2,(H2,23,24).
What are the key properties of [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate?
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate has a molecular weight of 389.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2,2-diphenylacetate is sourced from PubChem (CID 5348559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).