1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone

C21H23IN2O4 — CID 55916804

IUPAC1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
SMILESO=C(COCCOc1ccccc1)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C21H23IN2O4/c22-19-9-5-4-8-18(19)21(26)24-12-10-23(11-13-24)20(25)16-27-14-15-28-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyJPLKNNWSLPQEMA-UHFFFAOYSA-N
MW494.33 g/mol
LogP2.67
Rot. Bonds7

About 1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone

1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone (PubChem CID 55916804) has the molecular formula C21H23IN2O4 and a molecular weight of 494.33 g/mol. Its IUPAC name is 1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
PubChem CID55916804
Molecular FormulaC21H23IN2O4
Molecular Weight494.33 g/mol
Exact Mass494.07
IUPAC Name1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
SMILESO=C(COCCOc1ccccc1)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C21H23IN2O4/c22-19-9-5-4-8-18(19)21(26)24-12-10-23(11-13-24)20(25)16-27-14-15-28-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyJPLKNNWSLPQEMA-UHFFFAOYSA-N
XLogP2.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 78898605
1-[2-(2-phenoxyethoxy)acetyl]piperidine-4-carboxylic acid
CID 119166059
2-(2-chlorophenoxy)-1-[4-(2-iodobenzoyl)piperazin-1-yl]ethanone
CID 55916292
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 95352392
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110365468
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 108547203
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
2-(2-phenoxyethoxy)-1-[(2S)-2-phenylmorpholin-4-yl]ethanone
CID 97015199

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The IUPAC name of 1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone (CID 55916804) is 1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone.
What is the SMILES notation for 1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The canonical SMILES for 1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone is O=C(COCCOc1ccccc1)N1CCN(C(=O)c2ccccc2I)CC1.
What is the InChIKey of 1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone?
The InChIKey is JPLKNNWSLPQEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN2O4/c22-19-9-5-4-8-18(19)21(26)24-12-10-23(11-13-24)20(25)16-27-14-15-28-17-6-2-1-3-7-17/h1-9H,10-16H2.
What are the key properties of 1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone?
1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone has a molecular weight of 494.33 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-iodobenzoyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone is sourced from PubChem (CID 55916804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).