[4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate

C20H31NO2 — CID 580255

IUPAC[4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(Cc2ccc(CC)cc2)CC(C)N(C)CC1C
InChIInChI=1S/C20H31NO2/c1-6-17-8-10-18(11-9-17)13-20(23-19(22)7-2)12-16(4)21(5)14-15(20)3/h8-11,15-16H,6-7,12-14H2,1-5H3
InChIKeyKOYICGYXDCTHSW-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.84
Rot. Bonds5

About [4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate

[4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate (PubChem CID 580255) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is [4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate.

Molecular Properties

Compound Name[4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate
PubChem CID580255
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name[4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(Cc2ccc(CC)cc2)CC(C)N(C)CC1C
InChIInChI=1S/C20H31NO2/c1-6-17-8-10-18(11-9-17)13-20(23-19(22)7-2)12-16(4)21(5)14-15(20)3/h8-11,15-16H,6-7,12-14H2,1-5H3
InChIKeyKOYICGYXDCTHSW-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate?
The IUPAC name of [4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate (CID 580255) is [4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate.
What is the SMILES notation for [4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate?
The canonical SMILES for [4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate is CCC(=O)OC1(Cc2ccc(CC)cc2)CC(C)N(C)CC1C.
What is the InChIKey of [4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate?
The InChIKey is KOYICGYXDCTHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-6-17-8-10-18(11-9-17)13-20(23-19(22)7-2)12-16(4)21(5)14-15(20)3/h8-11,15-16H,6-7,12-14H2,1-5H3.
What are the key properties of [4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate?
[4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate has a molecular weight of 317.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethylphenyl)methyl]-1,2,5-trimethylpiperidin-4-yl] propanoate is sourced from PubChem (CID 580255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).