1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

C18H22IN3O5 — CID 55452209

IUPAC1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(COc1ccc(I)cc1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H22IN3O5/c19-14-1-3-15(4-2-14)27-13-16(23)20-5-7-21(8-6-20)17(24)18(25)22-9-11-26-12-10-22/h1-4H,5-13H2
InChIKeyBTYOORDZTFDODF-UHFFFAOYSA-N
MW487.29 g/mol
LogP0.20
Rot. Bonds3

About 1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 55452209) has the molecular formula C18H22IN3O5 and a molecular weight of 487.29 g/mol. Its IUPAC name is 1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
PubChem CID55452209
Molecular FormulaC18H22IN3O5
Molecular Weight487.29 g/mol
Exact Mass487.06
IUPAC Name1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(COc1ccc(I)cc1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H22IN3O5/c19-14-1-3-15(4-2-14)27-13-16(23)20-5-7-21(8-6-20)17(24)18(25)22-9-11-26-12-10-22/h1-4H,5-13H2
InChIKeyBTYOORDZTFDODF-UHFFFAOYSA-N
XLogP0.20
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.29
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide
CID 7203468
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide;hydrate
CID 139069446
(E)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 29017799
2-[4-(ethylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 43276966
methyl N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]carbamate
CID 2923381
1-[4-[2-(4-ethoxyphenyl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471046
2-[4-(furan-2-yl)phenoxy]-1-morpholin-4-ylethanone
CID 168524915
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
2-[4-(1,3-dibenzylimidazolidin-2-yl)phenoxy]-1-morpholin-4-ylethanone
CID 2892548
2-chloro-N'-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]ethanimidamide
CID 169365684

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The IUPAC name of 1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (CID 55452209) is 1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The canonical SMILES for 1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is O=C(COc1ccc(I)cc1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The InChIKey is BTYOORDZTFDODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN3O5/c19-14-1-3-15(4-2-14)27-13-16(23)20-5-7-21(8-6-20)17(24)18(25)22-9-11-26-12-10-22/h1-4H,5-13H2.
What are the key properties of 1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 487.29 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 55452209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).