4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid

C22H24N2O5 — CID 24840211

IUPAC4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid
SMILESN#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2O.C2H2O4/c21-17-20(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-12-22-13-15-23-16-14-22;3-1(4)2(5)6/h1-10H,11-16H2;(H,3,4)(H,5,6)
InChIKeyQOMMDJIBDTVWEV-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.37
Rot. Bonds5

About 4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid

4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid (PubChem CID 24840211) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid.

Molecular Properties

Compound Name4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid
PubChem CID24840211
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid
SMILESN#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2O.C2H2O4/c21-17-20(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-12-22-13-15-23-16-14-22;3-1(4)2(5)6/h1-10H,11-16H2;(H,3,4)(H,5,6)
InChIKeyQOMMDJIBDTVWEV-UHFFFAOYSA-N
XLogP2.37
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pibaxizine
CID 133875
Mls002638304
CID 224580
4-(Morpholin-4-yl)-2,2-diphenylbutanenitrile
CID 228568
Mcn 4308
CID 196442
Oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 23723097
3-Methyl-4-(morpholin-4-yl)-2,2-diphenylbutanenitrile
CID 224579
Oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane
CID 54586953
Butyronitrile, 4-morpholino-2-(2-morpholinoethyl)-2-phenyl-
CID 14715
Morpholine, 4-(4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-2-butynyl)-, ethanedioate (1:1)
CID 214012
Oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine
CID 70686300
Ucb JO28
CID 133874
2-[2-[4-[[2-(4-Fluorophenyl)phenyl]methylidene]piperidin-1-yl]ethoxy]acetic acid
CID 20463176

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid?
The IUPAC name of 4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid (CID 24840211) is 4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid.
What is the SMILES notation for 4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid?
The canonical SMILES for 4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid is N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid?
The InChIKey is QOMMDJIBDTVWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O.C2H2O4/c21-17-20(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-12-22-13-15-23-16-14-22;3-1(4)2(5)6/h1-10H,11-16H2;(H,3,4)(H,5,6).
What are the key properties of 4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid?
4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid has a molecular weight of 396.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-2,2-diphenylbutanenitrile;oxalic acid is sourced from PubChem (CID 24840211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).