ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate

C18H25NO3 — CID 24724324

IUPACethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate
SMILESCCOC(=O)CCC(=O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C18H25NO3/c1-2-22-18(21)11-10-17(20)16-8-6-15(7-9-16)14-19-12-4-3-5-13-19/h6-9H,2-5,10-14H2,1H3
InChIKeyWHRNLDCWDWJFGX-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.20
Rot. Bonds7

About ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate

ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate (PubChem CID 24724324) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate
PubChem CID24724324
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate
SMILESCCOC(=O)CCC(=O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C18H25NO3/c1-2-22-18(21)11-10-17(20)16-8-6-15(7-9-16)14-19-12-4-3-5-13-19/h6-9H,2-5,10-14H2,1H3
InChIKeyWHRNLDCWDWJFGX-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(morpholin-4-ylmethyl)phenyl]-4-oxobutanoate
CID 24724267
ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
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methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
CID 78782505
ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
CID 69301248
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
CID 18710312
4-(4-fluorophenyl)-4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]butanamide
CID 108739319
2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)phenyl]propan-1-one
CID 158551228
3-piperidin-1-yl-1-(4-propylphenyl)propan-1-one
CID 94273024
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55356059

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate (CID 24724324) is ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate is CCOC(=O)CCC(=O)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate?
The InChIKey is WHRNLDCWDWJFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-22-18(21)11-10-17(20)16-8-6-15(7-9-16)14-19-12-4-3-5-13-19/h6-9H,2-5,10-14H2,1H3.
What are the key properties of ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate?
ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate has a molecular weight of 303.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate is sourced from PubChem (CID 24724324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).