4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile

C20H20N2O3 — CID 16732228

IUPAC4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile
SMILESCOc1ccc(N[C@@H](CC(C)=O)[C@H]2O[C@@H]2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-13(23)11-18(22-16-7-9-17(24-2)10-8-16)20-19(25-20)15-5-3-14(12-21)4-6-15/h3-10,18-20,22H,11H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyVWWFDRVGCFQSIA-XUVXKRRUSA-N
MW336.39 g/mol
LogP3.47
Rot. Bonds7

About 4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile

4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile (PubChem CID 16732228) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile
PubChem CID16732228
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile
SMILESCOc1ccc(N[C@@H](CC(C)=O)[C@H]2O[C@@H]2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-13(23)11-18(22-16-7-9-17(24-2)10-8-16)20-19(25-20)15-5-3-14(12-21)4-6-15/h3-10,18-20,22H,11H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyVWWFDRVGCFQSIA-XUVXKRRUSA-N
XLogP3.47
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
1-[4-(4-cyanophenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 60591596
4-methoxy(13C)benzonitrile
CID 175991125
4-cyano-N-[4-[3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide
CID 78150554
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
N-(4-cyanophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969446
2-N-(4-cyanophenyl)-6-N-(4-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100968
N-(4-cyanophenyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770129
1-N'-(4-cyanophenyl)-1-N-[(4-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976395
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
CID 95988248

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile?
The IUPAC name of 4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile (CID 16732228) is 4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile is COc1ccc(N[C@@H](CC(C)=O)[C@H]2O[C@@H]2c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile?
The InChIKey is VWWFDRVGCFQSIA-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13(23)11-18(22-16-7-9-17(24-2)10-8-16)20-19(25-20)15-5-3-14(12-21)4-6-15/h3-10,18-20,22H,11H2,1-2H3/t18-,19+,20+/m0/s1.
What are the key properties of 4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile?
4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile has a molecular weight of 336.39 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile is sourced from PubChem (CID 16732228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).