1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid

C21H28N2O7 — CID 162336897

IUPAC1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid
SMILESO=C(CN1CCOCC1)N1CCC(/C=C/c2ccc(O)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2O3.C2H2O4/c22-18-5-3-16(4-6-18)1-2-17-7-9-21(10-8-17)19(23)15-20-11-13-24-14-12-20;3-1(4)2(5)6/h1-6,17,22H,7-15H2;(H,3,4)(H,5,6)/b2-1+;
InChIKeyQKCJTUTVJKLOJQ-TYYBGVCCSA-N
MW420.46 g/mol
LogP1.13
Rot. Bonds4

About 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid

1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid (PubChem CID 162336897) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid
PubChem CID162336897
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid
SMILESO=C(CN1CCOCC1)N1CCC(/C=C/c2ccc(O)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2O3.C2H2O4/c22-18-5-3-16(4-6-18)1-2-17-7-9-21(10-8-17)19(23)15-20-11-13-24-14-12-20;3-1(4)2(5)6/h1-6,17,22H,7-15H2;(H,3,4)(H,5,6)/b2-1+;
InChIKeyQKCJTUTVJKLOJQ-TYYBGVCCSA-N
XLogP1.13
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid?
The IUPAC name of 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid (CID 162336897) is 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid?
The canonical SMILES for 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid is O=C(CN1CCOCC1)N1CCC(/C=C/c2ccc(O)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid?
The InChIKey is QKCJTUTVJKLOJQ-TYYBGVCCSA-N. The full InChI is InChI=1S/C19H26N2O3.C2H2O4/c22-18-5-3-16(4-6-18)1-2-17-7-9-21(10-8-17)19(23)15-20-11-13-24-14-12-20;3-1(4)2(5)6/h1-6,17,22H,7-15H2;(H,3,4)(H,5,6)/b2-1+;.
What are the key properties of 1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid?
1-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid has a molecular weight of 420.46 g/mol, XLogP of 1.13, 4 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-hydroxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone;oxalic acid is sourced from PubChem (CID 162336897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).