[4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate

C20H31NO5 — CID 91002495

IUPAC[4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate
SMILESCCOC(O)C1(OC(=O)Cc2cc(C)c(C)cc2C)CCN(OC)CC1
InChIInChI=1S/C20H31NO5/c1-6-25-19(23)20(7-9-21(24-5)10-8-20)26-18(22)13-17-12-15(3)14(2)11-16(17)4/h11-12,19,23H,6-10,13H2,1-5H3
InChIKeySFRDCKOJRGCMET-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.45
Rot. Bonds7

About [4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate

[4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate (PubChem CID 91002495) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is [4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate.

Molecular Properties

Compound Name[4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate
PubChem CID91002495
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name[4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate
SMILESCCOC(O)C1(OC(=O)Cc2cc(C)c(C)cc2C)CCN(OC)CC1
InChIInChI=1S/C20H31NO5/c1-6-25-19(23)20(7-9-21(24-5)10-8-20)26-18(22)13-17-12-15(3)14(2)11-16(17)4/h11-12,19,23H,6-10,13H2,1-5H3
InChIKeySFRDCKOJRGCMET-UHFFFAOYSA-N
XLogP2.45
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate?
The IUPAC name of [4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate (CID 91002495) is [4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate.
What is the SMILES notation for [4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate?
The canonical SMILES for [4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate is CCOC(O)C1(OC(=O)Cc2cc(C)c(C)cc2C)CCN(OC)CC1.
What is the InChIKey of [4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate?
The InChIKey is SFRDCKOJRGCMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-6-25-19(23)20(7-9-21(24-5)10-8-20)26-18(22)13-17-12-15(3)14(2)11-16(17)4/h11-12,19,23H,6-10,13H2,1-5H3.
What are the key properties of [4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate?
[4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate has a molecular weight of 365.47 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethoxy(hydroxy)methyl]-1-methoxypiperidin-4-yl] 2-(2,4,5-trimethylphenyl)acetate is sourced from PubChem (CID 91002495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).