[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate

C20H17N3O2 — CID 5348420

IUPAC[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate
SMILESN/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1ccncc1
InChIInChI=1S/C20H17N3O2/c21-19(17-11-13-22-14-12-17)23-25-20(24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18H,(H2,21,23)
InChIKeyLYTULKVDLGKOFS-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.08
Rot. Bonds5

About [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate

[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate (PubChem CID 5348420) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate.

Molecular Properties

Compound Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate
PubChem CID5348420
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate
SMILESN/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1ccncc1
InChIInChI=1S/C20H17N3O2/c21-19(17-11-13-22-14-12-17)23-25-20(24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18H,(H2,21,23)
InChIKeyLYTULKVDLGKOFS-UHFFFAOYSA-N
XLogP3.08
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate?
The IUPAC name of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate (CID 5348420) is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate.
What is the SMILES notation for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate?
The canonical SMILES for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate is N/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1ccncc1.
What is the InChIKey of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate?
The InChIKey is LYTULKVDLGKOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c21-19(17-11-13-22-14-12-17)23-25-20(24)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,18H,(H2,21,23).
What are the key properties of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate?
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate has a molecular weight of 331.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2,2-diphenylacetate is sourced from PubChem (CID 5348420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).