3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile

C23H23N3O2 — CID 161127367

IUPAC3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C[C@@H](C#N)CC(=O)C3(N)CCOCC3)cc2)c1
InChIInChI=1S/C23H23N3O2/c24-15-18-2-1-3-21(13-18)20-6-4-17(5-7-20)12-19(16-25)14-22(27)23(26)8-10-28-11-9-23/h1-7,13,19H,8-12,14,26H2/t19-/m1/s1
InChIKeyULSTZHGLDIOIDN-LJQANCHMSA-N
MW373.46 g/mol
LogP3.37
Rot. Bonds6

About 3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile

3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile (PubChem CID 161127367) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile
PubChem CID161127367
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C[C@@H](C#N)CC(=O)C3(N)CCOCC3)cc2)c1
InChIInChI=1S/C23H23N3O2/c24-15-18-2-1-3-21(13-18)20-6-4-17(5-7-20)12-19(16-25)14-22(27)23(26)8-10-28-11-9-23/h1-7,13,19H,8-12,14,26H2/t19-/m1/s1
InChIKeyULSTZHGLDIOIDN-LJQANCHMSA-N
XLogP3.37
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
CID 58392913
1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 140544187
[4-[cyano-[2-[4-(3-cyanophenyl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
CID 87088236
(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 42641781
2-amino-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 134134473
2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 115294488
2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
CID 72893749
4-(3-cyanophenyl)-N-(oxan-4-yl)benzamide
CID 119070352
(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
CID 58392934
4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide
CID 107808130
3-[3-[4-(4-cyanooxan-4-yl)phenyl]phenyl]propanoic acid
CID 166374802
1-(4-aminooxan-4-yl)-2-(3-fluorophenyl)ethanone
CID 116604489

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile (CID 161127367) is 3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C[C@@H](C#N)CC(=O)C3(N)CCOCC3)cc2)c1.
What is the InChIKey of 3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile?
The InChIKey is ULSTZHGLDIOIDN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N3O2/c24-15-18-2-1-3-21(13-18)20-6-4-17(5-7-20)12-19(16-25)14-22(27)23(26)8-10-28-11-9-23/h1-7,13,19H,8-12,14,26H2/t19-/m1/s1.
What are the key properties of 3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile?
3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile is sourced from PubChem (CID 161127367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).