1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone

C24H31IN2O3 — CID 143641108

IUPAC1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone
SMILESCCc1cc(C(C)=O)cc(I)c1Oc1ccc(OC)cc1CCCN1CCNCC1
InChIInChI=1S/C24H31IN2O3/c1-4-18-14-20(17(2)28)16-22(25)24(18)30-23-8-7-21(29-3)15-19(23)6-5-11-27-12-9-26-10-13-27/h7-8,14-16,26H,4-6,9-13H2,1-3H3
InChIKeyOSFSZJUPKQEYBR-UHFFFAOYSA-N
MW522.43 g/mol
LogP4.69
Rot. Bonds9

About 1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone

1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone (PubChem CID 143641108) has the molecular formula C24H31IN2O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone
PubChem CID143641108
Molecular FormulaC24H31IN2O3
Molecular Weight522.43 g/mol
Exact Mass522.14
IUPAC Name1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone
SMILESCCc1cc(C(C)=O)cc(I)c1Oc1ccc(OC)cc1CCCN1CCNCC1
InChIInChI=1S/C24H31IN2O3/c1-4-18-14-20(17(2)28)16-22(25)24(18)30-23-8-7-21(29-3)15-19(23)6-5-11-27-12-9-26-10-13-27/h7-8,14-16,26H,4-6,9-13H2,1-3H3
InChIKeyOSFSZJUPKQEYBR-UHFFFAOYSA-N
XLogP4.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-ethyl-4-methoxyphenyl)butyl]piperazine
CID 83941550
4-(2-ethyl-4-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83941549
2-[6-methoxy-3-(3-piperazin-1-ylpropyl)indol-1-yl]ethanol
CID 83947668
1-ethyl-6-methoxy-3-(3-piperazin-1-ylpropyl)indole
CID 83949003
1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane
CID 83941684
1-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpiperazine
CID 170862265
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
1-[3-(2,3,4-trimethoxyphenyl)propyl]piperazine
CID 83934072
2-(2,5-dimethoxyphenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119446777
7-ethyl-1-methyl-3-(3-piperazin-1-ylpropyl)indole-5-carboxylic acid
CID 83947882
3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one
CID 82064893
1-(3-ethyl-4-methoxyphenyl)-2-piperazin-1-ylethanone
CID 95468407

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone?
The IUPAC name of 1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone (CID 143641108) is 1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone is CCc1cc(C(C)=O)cc(I)c1Oc1ccc(OC)cc1CCCN1CCNCC1.
What is the InChIKey of 1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone?
The InChIKey is OSFSZJUPKQEYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN2O3/c1-4-18-14-20(17(2)28)16-22(25)24(18)30-23-8-7-21(29-3)15-19(23)6-5-11-27-12-9-26-10-13-27/h7-8,14-16,26H,4-6,9-13H2,1-3H3.
What are the key properties of 1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone?
1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone has a molecular weight of 522.43 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-5-iodo-4-[4-methoxy-2-(3-piperazin-1-ylpropyl)phenoxy]phenyl]ethanone is sourced from PubChem (CID 143641108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).