4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid

C22H29N3O7 — CID 71784998

IUPAC4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
SMILESN#Cc1ccc(COCC2CCN(CC(=O)N3CCOCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27N3O3.C2H2O4/c21-13-17-1-3-18(4-2-17)15-26-16-19-5-7-22(8-6-19)14-20(24)23-9-11-25-12-10-23;3-1(4)2(5)6/h1-4,19H,5-12,14-16H2;(H,3,4)(H,5,6)
InChIKeyTXUYILKCRHCFFV-UHFFFAOYSA-N
MW447.49 g/mol
LogP0.80
Rot. Bonds6

About 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid

4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid (PubChem CID 71784998) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid.

Molecular Properties

Compound Name4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
PubChem CID71784998
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
SMILESN#Cc1ccc(COCC2CCN(CC(=O)N3CCOCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27N3O3.C2H2O4/c21-13-17-1-3-18(4-2-17)15-26-16-19-5-7-22(8-6-19)14-20(24)23-9-11-25-12-10-23;3-1(4)2(5)6/h1-4,19H,5-12,14-16H2;(H,3,4)(H,5,6)
InChIKeyTXUYILKCRHCFFV-UHFFFAOYSA-N
XLogP0.80
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid with MolForge

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Related Compounds

2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;oxalic acid
CID 71785004
4-[[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid
CID 71785030
N-(4-acetylphenyl)-2-[4-[(4-cyanophenyl)methoxymethyl]piperidin-1-yl]acetamide
CID 71785007
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486
4-(cyclopentylmethoxymethyl)benzonitrile
CID 66323484
1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carbonitrile
CID 48940006
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367716
4-[[3-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 51323129
4-[[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]methyl]benzonitrile
CID 56796714
2-(4-aminopiperidin-1-yl)-1-morpholin-4-ylethanone;dihydrochloride
CID 56773516
4-[[4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 95194116
6-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 134051143

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
The IUPAC name of 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid (CID 71784998) is 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid.
What is the SMILES notation for 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
The canonical SMILES for 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid is N#Cc1ccc(COCC2CCN(CC(=O)N3CCOCC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
The InChIKey is TXUYILKCRHCFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.C2H2O4/c21-13-17-1-3-18(4-2-17)15-26-16-19-5-7-22(8-6-19)14-20(24)23-9-11-25-12-10-23;3-1(4)2(5)6/h1-4,19H,5-12,14-16H2;(H,3,4)(H,5,6).
What are the key properties of 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid?
4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid has a molecular weight of 447.49 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methoxymethyl]benzonitrile;oxalic acid is sourced from PubChem (CID 71784998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).