ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate

C16H25N3O2 — CID 21462657

IUPACethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
SMILESCCOC(=O)CCCCN1CCN(c2ccncc2)CC1
InChIInChI=1S/C16H25N3O2/c1-2-21-16(20)5-3-4-10-18-11-13-19(14-12-18)15-6-8-17-9-7-15/h6-9H,2-5,10-14H2,1H3
InChIKeyBEKZDWSYGAGJFT-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.94
Rot. Bonds7

About ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate

ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate (PubChem CID 21462657) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
PubChem CID21462657
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
SMILESCCOC(=O)CCCCN1CCN(c2ccncc2)CC1
InChIInChI=1S/C16H25N3O2/c1-2-21-16(20)5-3-4-10-18-11-13-19(14-12-18)15-6-8-17-9-7-15/h6-9H,2-5,10-14H2,1H3
InChIKeyBEKZDWSYGAGJFT-UHFFFAOYSA-N
XLogP1.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.94
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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Related Compounds

ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
CID 57439165
2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine
CID 18440675
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate
CID 67706366
ethyl 7-piperazin-1-ylheptanoate
CID 21477471
(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
CID 13302197
ethyl 3-[2-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 70080519

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate?
The IUPAC name of ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate (CID 21462657) is ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate.
What is the SMILES notation for ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate?
The canonical SMILES for ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate is CCOC(=O)CCCCN1CCN(c2ccncc2)CC1.
What is the InChIKey of ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate?
The InChIKey is BEKZDWSYGAGJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-21-16(20)5-3-4-10-18-11-13-19(14-12-18)15-6-8-17-9-7-15/h6-9H,2-5,10-14H2,1H3.
What are the key properties of ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate?
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate has a molecular weight of 291.40 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate is sourced from PubChem (CID 21462657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).