2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide

C22H21N3O2 — CID 66645128

IUPAC2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESN#Cc1ccc(-c2ccc(CC(C#N)C3CC(C(N)=O)CCO3)cc2)cc1
InChIInChI=1S/C22H21N3O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-20(14-24)21-12-19(22(25)26)9-10-27-21/h1-8,19-21H,9-12H2,(H2,25,26)
InChIKeyMALUXCWWHUZCNY-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.19
Rot. Bonds5

About 2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide

2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide (PubChem CID 66645128) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide
PubChem CID66645128
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESN#Cc1ccc(-c2ccc(CC(C#N)C3CC(C(N)=O)CCO3)cc2)cc1
InChIInChI=1S/C22H21N3O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-20(14-24)21-12-19(22(25)26)9-10-27-21/h1-8,19-21H,9-12H2,(H2,25,26)
InChIKeyMALUXCWWHUZCNY-UHFFFAOYSA-N
XLogP3.19
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-Cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 66645142
2-[1-Cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide
CID 66645166
2-[1-Cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 66645212
4-Amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 90962793
4-Amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 90998330
4-Amino-3-[1-cyano-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]oxane-4-carboxamide
CID 91007439
(2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide
CID 142789127
(2R)-4-(4-aminooxan-4-yl)-2-[[4-(4-fluorophenyl)phenyl]methyl]-4-oxobutanenitrile
CID 157889472
5-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]-2-fluorobenzonitrile
CID 159234924
(2R)-4-(4-aminooxan-4-yl)-4-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanenitrile
CID 160033726
(2R)-4-(4-aminooxan-4-yl)-2-[[4-(3,4-difluorophenyl)phenyl]methyl]-4-oxobutanenitrile
CID 160092661
4-[4-(6-Oxo-4-phenyloxan-2-yl)butyl]benzonitrile
CID 19036631

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of 2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide (CID 66645128) is 2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide is N#Cc1ccc(-c2ccc(CC(C#N)C3CC(C(N)=O)CCO3)cc2)cc1.
What is the InChIKey of 2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is MALUXCWWHUZCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-20(14-24)21-12-19(22(25)26)9-10-27-21/h1-8,19-21H,9-12H2,(H2,25,26).
What are the key properties of 2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide?
2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 66645128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).