3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile

C21H19N3O — CID 91340486

IUPAC3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile
SMILES[H]/N=C1/C[C@](C)(c2cccc(-c3cccc(C#N)c3)c2)C(=C)C(=O)N1C
InChIInChI=1S/C21H19N3O/c1-14-20(25)24(3)19(23)12-21(14,2)18-9-5-8-17(11-18)16-7-4-6-15(10-16)13-22/h4-11,23H,1,12H2,2-3H3/b23-19-/t21-/m0/s1
InChIKeyBORGJMIUGHFEQQ-HFBCPUAESA-N
MW329.40 g/mol
LogP3.88
Rot. Bonds2

About 3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile

3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile (PubChem CID 91340486) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile
PubChem CID91340486
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile
SMILES[H]/N=C1/C[C@](C)(c2cccc(-c3cccc(C#N)c3)c2)C(=C)C(=O)N1C
InChIInChI=1S/C21H19N3O/c1-14-20(25)24(3)19(23)12-21(14,2)18-9-5-8-17(11-18)16-7-4-6-15(10-16)13-22/h4-11,23H,1,12H2,2-3H3/b23-19-/t21-/m0/s1
InChIKeyBORGJMIUGHFEQQ-HFBCPUAESA-N
XLogP3.88
TPSA67.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile (CID 91340486) is 3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile is [H]/N=C1/C[C@](C)(c2cccc(-c3cccc(C#N)c3)c2)C(=C)C(=O)N1C.
What is the InChIKey of 3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile?
The InChIKey is BORGJMIUGHFEQQ-HFBCPUAESA-N. The full InChI is InChI=1S/C21H19N3O/c1-14-20(25)24(3)19(23)12-21(14,2)18-9-5-8-17(11-18)16-7-4-6-15(10-16)13-22/h4-11,23H,1,12H2,2-3H3/b23-19-/t21-/m0/s1.
What are the key properties of 3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile?
3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4R)-6-imino-1,4-dimethyl-3-methylidene-2-oxopiperidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 91340486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).