3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile

C21H21N3O — CID 10449382

IUPAC3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile
SMILES[H]/N=C(\N1CCCCC1)C1(C#N)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21N3O/c22-16-20(19(23)24-14-8-3-9-15-24)21(25-20,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,23H,3,8-9,14-15H2/b23-19-
InChIKeyCQNGWHWRFSMWOQ-NMWGTECJSA-N
MW331.42 g/mol
LogP3.69
Rot. Bonds3

About 3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile

3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile (PubChem CID 10449382) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile.

Molecular Properties

Compound Name3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile
PubChem CID10449382
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile
SMILES[H]/N=C(\N1CCCCC1)C1(C#N)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21N3O/c22-16-20(19(23)24-14-8-3-9-15-24)21(25-20,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,23H,3,8-9,14-15H2/b23-19-
InChIKeyCQNGWHWRFSMWOQ-NMWGTECJSA-N
XLogP3.69
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.69
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile?
The IUPAC name of 3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile (CID 10449382) is 3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile.
What is the SMILES notation for 3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile?
The canonical SMILES for 3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile is [H]/N=C(\N1CCCCC1)C1(C#N)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile?
The InChIKey is CQNGWHWRFSMWOQ-NMWGTECJSA-N. The full InChI is InChI=1S/C21H21N3O/c22-16-20(19(23)24-14-8-3-9-15-24)21(25-20,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,23H,3,8-9,14-15H2/b23-19-.
What are the key properties of 3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile?
3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-2-(piperidine-1-carboximidoyl)oxirane-2-carbonitrile is sourced from PubChem (CID 10449382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).