ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate

C23H32N2O3 — CID 15337479

IUPACethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1ccc2cccc(N3CCN(C)CC3)c2c1
InChIInChI=1S/C23H32N2O3/c1-3-27-23(26)10-5-4-6-17-28-20-12-11-19-8-7-9-22(21(19)18-20)25-15-13-24(2)14-16-25/h7-9,11-12,18H,3-6,10,13-17H2,1-2H3
InChIKeyWNQYQQJBEOWQSF-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.09
Rot. Bonds9

About ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate

ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate (PubChem CID 15337479) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate
PubChem CID15337479
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nameethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1ccc2cccc(N3CCN(C)CC3)c2c1
InChIInChI=1S/C23H32N2O3/c1-3-27-23(26)10-5-4-6-17-28-20-12-11-19-8-7-9-22(21(19)18-20)25-15-13-24(2)14-16-25/h7-9,11-12,18H,3-6,10,13-17H2,1-2H3
InChIKeyWNQYQQJBEOWQSF-UHFFFAOYSA-N
XLogP4.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate (CID 15337479) is ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate is CCOC(=O)CCCCCOc1ccc2cccc(N3CCN(C)CC3)c2c1.
What is the InChIKey of ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate?
The InChIKey is WNQYQQJBEOWQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-3-27-23(26)10-5-4-6-17-28-20-12-11-19-8-7-9-22(21(19)18-20)25-15-13-24(2)14-16-25/h7-9,11-12,18H,3-6,10,13-17H2,1-2H3.
What are the key properties of ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate?
ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate has a molecular weight of 384.52 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate is sourced from PubChem (CID 15337479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).