ethyl 5-(4-methylpiperazin-1-yl)pentanoate

C12H24N2O2 — CID 66915161

IUPACethyl 5-(4-methylpiperazin-1-yl)pentanoate
SMILESCCOC(=O)CCCCN1CCN(C)CC1
InChIInChI=1S/C12H24N2O2/c1-3-16-12(15)6-4-5-7-14-10-8-13(2)9-11-14/h3-11H2,1-2H3
InChIKeyYJPQDCHKNQWSIL-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.97
Rot. Bonds6

About ethyl 5-(4-methylpiperazin-1-yl)pentanoate

ethyl 5-(4-methylpiperazin-1-yl)pentanoate (PubChem CID 66915161) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethyl 5-(4-methylpiperazin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(4-methylpiperazin-1-yl)pentanoate
PubChem CID66915161
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethyl 5-(4-methylpiperazin-1-yl)pentanoate
SMILESCCOC(=O)CCCCN1CCN(C)CC1
InChIInChI=1S/C12H24N2O2/c1-3-16-12(15)6-4-5-7-14-10-8-13(2)9-11-14/h3-11H2,1-2H3
InChIKeyYJPQDCHKNQWSIL-UHFFFAOYSA-N
XLogP0.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylpiperazin-1-yl)pentanoate?
The IUPAC name of ethyl 5-(4-methylpiperazin-1-yl)pentanoate (CID 66915161) is ethyl 5-(4-methylpiperazin-1-yl)pentanoate.
What is the SMILES notation for ethyl 5-(4-methylpiperazin-1-yl)pentanoate?
The canonical SMILES for ethyl 5-(4-methylpiperazin-1-yl)pentanoate is CCOC(=O)CCCCN1CCN(C)CC1.
What is the InChIKey of ethyl 5-(4-methylpiperazin-1-yl)pentanoate?
The InChIKey is YJPQDCHKNQWSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-3-16-12(15)6-4-5-7-14-10-8-13(2)9-11-14/h3-11H2,1-2H3.
What are the key properties of ethyl 5-(4-methylpiperazin-1-yl)pentanoate?
ethyl 5-(4-methylpiperazin-1-yl)pentanoate has a molecular weight of 228.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylpiperazin-1-yl)pentanoate is sourced from PubChem (CID 66915161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).