ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate

C18H26N2O3 — CID 110672913

IUPACethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
SMILESCCCCC(=O)N1CCN(c2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C18H26N2O3/c1-3-5-6-17(21)20-13-11-19(12-14-20)16-9-7-15(8-10-16)18(22)23-4-2/h7-10H,3-6,11-14H2,1-2H3
InChIKeyXRSTZMZFWXMXNS-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.70
Rot. Bonds6

About ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate

ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate (PubChem CID 110672913) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
PubChem CID110672913
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nameethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
SMILESCCCCC(=O)N1CCN(c2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C18H26N2O3/c1-3-5-6-17(21)20-13-11-19(12-14-20)16-9-7-15(8-10-16)18(22)23-4-2/h7-10H,3-6,11-14H2,1-2H3
InChIKeyXRSTZMZFWXMXNS-UHFFFAOYSA-N
XLogP2.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate
CID 101030018
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]pentan-1-one
CID 113078817
ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
CID 57439165
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 113075585
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812
ethyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17469283
butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate
CID 13135953
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate (CID 110672913) is ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate is CCCCC(=O)N1CCN(c2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate?
The InChIKey is XRSTZMZFWXMXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-5-6-17(21)20-13-11-19(12-14-20)16-9-7-15(8-10-16)18(22)23-4-2/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate?
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate has a molecular weight of 318.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate is sourced from PubChem (CID 110672913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).