[[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate

C16H15N3O2 — CID 85442687

IUPAC[[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate
SMILESCC(=O)/N=C(/ON=C(N)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-12(20)18-16(14-10-6-3-7-11-14)21-19-15(17)13-8-4-2-5-9-13/h2-11H,1H3,(H2,17,19)/b18-16+
InChIKeyDELKOZJPWYHFMM-FBMGVBCBSA-N
MW281.32 g/mol
LogP2.32
Rot. Bonds3

About [[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate

[[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate (PubChem CID 85442687) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is [[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate.

Molecular Properties

Compound Name[[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate
PubChem CID85442687
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name[[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate
SMILESCC(=O)/N=C(/ON=C(N)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-12(20)18-16(14-10-6-3-7-11-14)21-19-15(17)13-8-4-2-5-9-13/h2-11H,1H3,(H2,17,19)/b18-16+
InChIKeyDELKOZJPWYHFMM-FBMGVBCBSA-N
XLogP2.32
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 [[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate?
The IUPAC name of [[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate (CID 85442687) is [[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate.
What is the SMILES notation for [[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate?
The canonical SMILES for [[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate is CC(=O)/N=C(/ON=C(N)c1ccccc1)c1ccccc1.
What is the InChIKey of [[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate?
The InChIKey is DELKOZJPWYHFMM-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12(20)18-16(14-10-6-3-7-11-14)21-19-15(17)13-8-4-2-5-9-13/h2-11H,1H3,(H2,17,19)/b18-16+.
What are the key properties of [[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate?
[[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate has a molecular weight of 281.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(phenyl)methylidene]amino] N-acetylbenzenecarboximidate is sourced from PubChem (CID 85442687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).