2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone

C9H17IN2O2 — CID 155022940

IUPAC2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
SMILESCOCCN1CCN(C(=O)CI)CC1
InChIInChI=1S/C9H17IN2O2/c1-14-7-6-11-2-4-12(5-3-11)9(13)8-10/h2-8H2,1H3
InChIKeyXSRQGQHJYKKTBG-UHFFFAOYSA-N
MW312.15 g/mol
LogP0.21
Rot. Bonds4

About 2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone

2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone (PubChem CID 155022940) has the molecular formula C9H17IN2O2 and a molecular weight of 312.15 g/mol. Its IUPAC name is 2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
PubChem CID155022940
Molecular FormulaC9H17IN2O2
Molecular Weight312.15 g/mol
Exact Mass312.03
IUPAC Name2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
SMILESCOCCN1CCN(C(=O)CI)CC1
InChIInChI=1S/C9H17IN2O2/c1-14-7-6-11-2-4-12(5-3-11)9(13)8-10/h2-8H2,1H3
InChIKeyXSRQGQHJYKKTBG-UHFFFAOYSA-N
XLogP0.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 59468982
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86931018
3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
2-(cyclopropylmethylamino)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119838548
4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302083
N-tert-butyl-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104934
2-(cyclopropylmethylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 54874370
1-[4-(3-aminopropyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 62588731
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119838552
2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
(1,2-dimethylcyclopropyl)-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 163729372

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone (CID 155022940) is 2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone is COCCN1CCN(C(=O)CI)CC1.
What is the InChIKey of 2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
The InChIKey is XSRQGQHJYKKTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O2/c1-14-7-6-11-2-4-12(5-3-11)9(13)8-10/h2-8H2,1H3.
What are the key properties of 2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone?
2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone has a molecular weight of 312.15 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 155022940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).