3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide

C21H34N2O2 — CID 155463373

IUPAC3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide
SMILESCCCCOCN1CCC(C)(c2cc(C(N)=O)ccc2C)[C@@H](C)[C@H]1C
InChIInChI=1S/C21H34N2O2/c1-6-7-12-25-14-23-11-10-21(5,16(3)17(23)4)19-13-18(20(22)24)9-8-15(19)2/h8-9,13,16-17H,6-7,10-12,14H2,1-5H3,(H2,22,24)/t16-,17+,21?/m0/s1
InChIKeyJMWYSMVBGQMSGZ-NXRUOVBSSA-N
MW346.52 g/mol
LogP3.86
Rot. Bonds7

About 3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide

3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide (PubChem CID 155463373) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide
PubChem CID155463373
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide
SMILESCCCCOCN1CCC(C)(c2cc(C(N)=O)ccc2C)[C@@H](C)[C@H]1C
InChIInChI=1S/C21H34N2O2/c1-6-7-12-25-14-23-11-10-21(5,16(3)17(23)4)19-13-18(20(22)24)9-8-15(19)2/h8-9,13,16-17H,6-7,10-12,14H2,1-5H3,(H2,22,24)/t16-,17+,21?/m0/s1
InChIKeyJMWYSMVBGQMSGZ-NXRUOVBSSA-N
XLogP3.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide?
The IUPAC name of 3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide (CID 155463373) is 3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide?
The canonical SMILES for 3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide is CCCCOCN1CCC(C)(c2cc(C(N)=O)ccc2C)[C@@H](C)[C@H]1C.
What is the InChIKey of 3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide?
The InChIKey is JMWYSMVBGQMSGZ-NXRUOVBSSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-6-7-12-25-14-23-11-10-21(5,16(3)17(23)4)19-13-18(20(22)24)9-8-15(19)2/h8-9,13,16-17H,6-7,10-12,14H2,1-5H3,(H2,22,24)/t16-,17+,21?/m0/s1.
What are the key properties of 3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide?
3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide has a molecular weight of 346.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-1-(butoxymethyl)-2,3,4-trimethylpiperidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 155463373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).