ethyl 7-piperazin-1-ylheptanoate

C13H26N2O2 — CID 21477471

IUPACethyl 7-piperazin-1-ylheptanoate
SMILESCCOC(=O)CCCCCCN1CCNCC1
InChIInChI=1S/C13H26N2O2/c1-2-17-13(16)7-5-3-4-6-10-15-11-8-14-9-12-15/h14H,2-12H2,1H3
InChIKeyAKUWQHXWACCTQG-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.41
Rot. Bonds8

About ethyl 7-piperazin-1-ylheptanoate

ethyl 7-piperazin-1-ylheptanoate (PubChem CID 21477471) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl 7-piperazin-1-ylheptanoate.

Molecular Properties

Compound Nameethyl 7-piperazin-1-ylheptanoate
PubChem CID21477471
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nameethyl 7-piperazin-1-ylheptanoate
SMILESCCOC(=O)CCCCCCN1CCNCC1
InChIInChI=1S/C13H26N2O2/c1-2-17-13(16)7-5-3-4-6-10-15-11-8-14-9-12-15/h14H,2-12H2,1H3
InChIKeyAKUWQHXWACCTQG-UHFFFAOYSA-N
XLogP1.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
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butyl 9-piperazin-1-ylnonanoate
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ethyl 5-(azetidin-1-yl)pentanoate
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ethyl 7-morpholin-4-ylheptanoate
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ethyl 3-(2-piperazin-1-ylethylamino)propanoate
CID 54544450
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
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ethyl 4-piperidin-1-ylbutanoate
CID 14044356
ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate
CID 114042473
diethyl icosanedioate
CID 5058538
6-piperazin-1-ylhexanoic acid
CID 54010280
ethyl 4-(4-chloropiperidin-1-yl)butanoate
CID 71533979
ethyl 4-(4-hydroxypiperidin-1-yl)butanoate
CID 66524329

Frequently Asked Questions

What is the IUPAC name of ethyl 7-piperazin-1-ylheptanoate?
The IUPAC name of ethyl 7-piperazin-1-ylheptanoate (CID 21477471) is ethyl 7-piperazin-1-ylheptanoate.
What is the SMILES notation for ethyl 7-piperazin-1-ylheptanoate?
The canonical SMILES for ethyl 7-piperazin-1-ylheptanoate is CCOC(=O)CCCCCCN1CCNCC1.
What is the InChIKey of ethyl 7-piperazin-1-ylheptanoate?
The InChIKey is AKUWQHXWACCTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-2-17-13(16)7-5-3-4-6-10-15-11-8-14-9-12-15/h14H,2-12H2,1H3.
What are the key properties of ethyl 7-piperazin-1-ylheptanoate?
ethyl 7-piperazin-1-ylheptanoate has a molecular weight of 242.36 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-piperazin-1-ylheptanoate is sourced from PubChem (CID 21477471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).