1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid

C22H29ClN2O7 — CID 160757568

IUPAC1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid
SMILESO=C(CN1CCOC(CO)C1)N1CCC(/C=C/c2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H27ClN2O3.C2H2O4/c21-18-5-3-16(4-6-18)1-2-17-7-9-23(10-8-17)20(25)14-22-11-12-26-19(13-22)15-24;3-1(4)2(5)6/h1-6,17,19,24H,7-15H2;(H,3,4)(H,5,6)/b2-1+;
InChIKeyHOPASFKHAVMAAL-TYYBGVCCSA-N
MW468.93 g/mol
LogP1.44
Rot. Bonds5

About 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid

1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid (PubChem CID 160757568) has the molecular formula C22H29ClN2O7 and a molecular weight of 468.93 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid
PubChem CID160757568
Molecular FormulaC22H29ClN2O7
Molecular Weight468.93 g/mol
Exact Mass468.17
IUPAC Name1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid
SMILESO=C(CN1CCOC(CO)C1)N1CCC(/C=C/c2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H27ClN2O3.C2H2O4/c21-18-5-3-16(4-6-18)1-2-17-7-9-23(10-8-17)20(25)14-22-11-12-26-19(13-22)15-24;3-1(4)2(5)6/h1-6,17,19,24H,7-15H2;(H,3,4)(H,5,6)/b2-1+;
InChIKeyHOPASFKHAVMAAL-TYYBGVCCSA-N
XLogP1.44
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-piperazin-1-ylethanone
CID 67512221
1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid
CID 162336897
bis[1-[2-[4-[2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-oxoethyl]piperidin-3-yl] oxalate
CID 67510954
2-[2-(hydroxymethyl)morpholin-4-yl]-1-pyrrolidin-1-ylethanone
CID 79840662
1-(azetidin-1-yl)-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 79832857
1-(azepan-1-yl)-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 79833113
4-[(E)-2-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]ethenyl]benzamide
CID 59686459
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 59686413
1-[4-[(E)-2-(2-fluorophenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid
CID 162339607
1-[4-[(E)-2-(4-methylphenyl)ethenyl]piperidin-1-yl]-2-(1,4-oxazepan-4-yl)ethanone;hydrochloride
CID 162334768
1-[4-[(E)-2-(3-chlorophenyl)ethenyl]piperidin-1-yl]-2-piperazin-1-ylethanone
CID 59686392
2-(4-chlorophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81208288

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid?
The IUPAC name of 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid (CID 160757568) is 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid?
The canonical SMILES for 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid is O=C(CN1CCOC(CO)C1)N1CCC(/C=C/c2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid?
The InChIKey is HOPASFKHAVMAAL-TYYBGVCCSA-N. The full InChI is InChI=1S/C20H27ClN2O3.C2H2O4/c21-18-5-3-16(4-6-18)1-2-17-7-9-23(10-8-17)20(25)14-22-11-12-26-19(13-22)15-24;3-1(4)2(5)6/h1-6,17,19,24H,7-15H2;(H,3,4)(H,5,6)/b2-1+;.
What are the key properties of 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid?
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid has a molecular weight of 468.93 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-chlorophenyl)ethenyl]piperidin-1-yl]-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone;oxalic acid is sourced from PubChem (CID 160757568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).