2-piperazin-1-ylethyl 2-iodopropanoate

C9H17IN2O2 — CID 162508644

IUPAC2-piperazin-1-ylethyl 2-iodopropanoate
SMILESCC(I)C(=O)OCCN1CCNCC1
InChIInChI=1S/C9H17IN2O2/c1-8(10)9(13)14-7-6-12-4-2-11-3-5-12/h8,11H,2-7H2,1H3
InChIKeyBAPQHVGCXQYGIA-UHFFFAOYSA-N
MW312.15 g/mol
LogP0.26
Rot. Bonds4

About 2-piperazin-1-ylethyl 2-iodopropanoate

2-piperazin-1-ylethyl 2-iodopropanoate (PubChem CID 162508644) has the molecular formula C9H17IN2O2 and a molecular weight of 312.15 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 2-iodopropanoate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl 2-iodopropanoate
PubChem CID162508644
Molecular FormulaC9H17IN2O2
Molecular Weight312.15 g/mol
Exact Mass312.03
IUPAC Name2-piperazin-1-ylethyl 2-iodopropanoate
SMILESCC(I)C(=O)OCCN1CCNCC1
InChIInChI=1S/C9H17IN2O2/c1-8(10)9(13)14-7-6-12-4-2-11-3-5-12/h8,11H,2-7H2,1H3
InChIKeyBAPQHVGCXQYGIA-UHFFFAOYSA-N
XLogP0.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-piperazin-1-ylethyl carbonochloridate
CID 19711096
2-(2-methyl-3-piperazin-1-ylpropanoyl)oxyethyl 2-methyl-3-piperazin-1-ylpropanoate
CID 142196227
4-O-(2-methoxyethyl) 1-O-(2-piperazin-1-ylethyl) cyclohexane-1,4-dicarboxylate
CID 164933248
2-methoxy-N-(2-piperazin-1-ylethyl)propanamide
CID 115736805
2-methyl-N-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 168837908
2-(1,4-diazepan-1-yl)ethyl 2,2,2-trifluoroacetate
CID 91047530
3-methoxy-2-methyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446403
ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455
ethane;1-[2-(3-methylbutoxy)ethyl]piperazine
CID 176984616
1-(6-propan-2-yloxyhexyl)piperazine
CID 148670601
4-piperazin-1-ylbutan-2-ol;dihydrochloride
CID 141116403
methanesulfonic acid;2-piperazin-1-ylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 71300829

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl 2-iodopropanoate?
The IUPAC name of 2-piperazin-1-ylethyl 2-iodopropanoate (CID 162508644) is 2-piperazin-1-ylethyl 2-iodopropanoate.
What is the SMILES notation for 2-piperazin-1-ylethyl 2-iodopropanoate?
The canonical SMILES for 2-piperazin-1-ylethyl 2-iodopropanoate is CC(I)C(=O)OCCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylethyl 2-iodopropanoate?
The InChIKey is BAPQHVGCXQYGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O2/c1-8(10)9(13)14-7-6-12-4-2-11-3-5-12/h8,11H,2-7H2,1H3.
What are the key properties of 2-piperazin-1-ylethyl 2-iodopropanoate?
2-piperazin-1-ylethyl 2-iodopropanoate has a molecular weight of 312.15 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl 2-iodopropanoate is sourced from PubChem (CID 162508644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).