1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide

C17H19N3O — CID 21305029

IUPAC1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide
SMILESN/C(=N\O)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C17H19N3O/c18-17(19-21)15-11-20(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,21H,11-12H2,(H2,18,19)
InChIKeyFUPUHFVDDUNIIY-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.45
Rot. Bonds4

About 1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide

1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide (PubChem CID 21305029) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide.

Molecular Properties

Compound Name1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide
PubChem CID21305029
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide
SMILESN/C(=N\O)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C17H19N3O/c18-17(19-21)15-11-20(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,21H,11-12H2,(H2,18,19)
InChIKeyFUPUHFVDDUNIIY-UHFFFAOYSA-N
XLogP2.45
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
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': 'oxime_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 1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide?
The IUPAC name of 1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide (CID 21305029) is 1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide.
What is the SMILES notation for 1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide?
The canonical SMILES for 1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide is N/C(=N\O)C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide?
The InChIKey is FUPUHFVDDUNIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c18-17(19-21)15-11-20(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,21H,11-12H2,(H2,18,19).
What are the key properties of 1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide?
1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide has a molecular weight of 281.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide is sourced from PubChem (CID 21305029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).