[amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium

C17H18ClN2O2+ — CID 2298121

IUPAC[amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium
SMILESCC[C@@H](C(=O)O[NH+]=C(N)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H17ClN2O2/c1-2-15(12-6-4-3-5-7-12)17(21)22-20-16(19)13-8-10-14(18)11-9-13/h3-11,15H,2H2,1H3,(H2,19,20)/p+1/t15-/m1/s1
InChIKeyZCPUDMKRQIIYCK-OAHLLOKOSA-O
MW317.80 g/mol
LogP1.78
Rot. Bonds5

About [amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium

[amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium (PubChem CID 2298121) has the molecular formula C17H18ClN2O2+ and a molecular weight of 317.80 g/mol. Its IUPAC name is [amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium.

Molecular Properties

Compound Name[amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium
PubChem CID2298121
Molecular FormulaC17H18ClN2O2+
Molecular Weight317.80 g/mol
Exact Mass317.11
IUPAC Name[amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium
SMILESCC[C@@H](C(=O)O[NH+]=C(N)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H17ClN2O2/c1-2-15(12-6-4-3-5-7-12)17(21)22-20-16(19)13-8-10-14(18)11-9-13/h3-11,15H,2H2,1H3,(H2,19,20)/p+1/t15-/m1/s1
InChIKeyZCPUDMKRQIIYCK-OAHLLOKOSA-O
XLogP1.78
TPSA66.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium?
The IUPAC name of [amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium (CID 2298121) is [amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium.
What is the SMILES notation for [amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium?
The canonical SMILES for [amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium is CC[C@@H](C(=O)O[NH+]=C(N)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium?
The InChIKey is ZCPUDMKRQIIYCK-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H17ClN2O2/c1-2-15(12-6-4-3-5-7-12)17(21)22-20-16(19)13-8-10-14(18)11-9-13/h3-11,15H,2H2,1H3,(H2,19,20)/p+1/t15-/m1/s1.
What are the key properties of [amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium?
[amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium has a molecular weight of 317.80 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-chlorophenyl)methylidene]-[(2R)-2-phenylbutanoyl]oxyazanium is sourced from PubChem (CID 2298121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).