2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one

C18H27NO4 — CID 70348568

IUPAC2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(OC)c(OC)c1OC)C1CCCNC1
InChIInChI=1S/C18H27NO4/c1-5-13(12-7-6-10-19-11-12)16(20)14-8-9-15(21-2)18(23-4)17(14)22-3/h8-9,12-13,19H,5-7,10-11H2,1-4H3
InChIKeyGGGSLNQBNCUCLL-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.92
Rot. Bonds7

About 2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one

2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one (PubChem CID 70348568) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one
PubChem CID70348568
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(OC)c(OC)c1OC)C1CCCNC1
InChIInChI=1S/C18H27NO4/c1-5-13(12-7-6-10-19-11-12)16(20)14-8-9-15(21-2)18(23-4)17(14)22-3/h8-9,12-13,19H,5-7,10-11H2,1-4H3
InChIKeyGGGSLNQBNCUCLL-UHFFFAOYSA-N
XLogP2.92
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4-trimethoxy-N-[(3R)-piperidin-3-yl]benzamide
CID 104645571
3-piperidin-3-yl-N-(2,3,4-trimethoxyphenyl)butanamide
CID 119761607
2,3-dimethoxy-N-methyl-N-piperidin-3-ylbenzamide
CID 60807050
3-(6-ethyl-2,3-dimethoxyphenyl)piperidine
CID 117376940
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
N-[(2-methoxyphenyl)methyl]-3-piperidin-3-ylbutanamide
CID 81048441
2,3,4-trimethoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119535878
2-hydroxy-3-methoxy-N-piperidin-3-ylbenzamide
CID 24708250
2,3,4-trimethoxy-N-(3-methylpiperidin-4-yl)benzamide
CID 120558034
N-ethyl-2-hydroxy-3-methoxy-N-piperidin-3-ylbenzamide
CID 60807403
1-(2,4-dimethoxy-3-methylphenyl)-2-pyrrolidin-3-ylethanone
CID 116917076
N-[(2,5-dimethoxyphenyl)methyl]-3-piperidin-3-ylbutanamide
CID 119703187

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one?
The IUPAC name of 2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one (CID 70348568) is 2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for 2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one?
The canonical SMILES for 2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one is CCC(C(=O)c1ccc(OC)c(OC)c1OC)C1CCCNC1.
What is the InChIKey of 2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one?
The InChIKey is GGGSLNQBNCUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-13(12-7-6-10-19-11-12)16(20)14-8-9-15(21-2)18(23-4)17(14)22-3/h8-9,12-13,19H,5-7,10-11H2,1-4H3.
What are the key properties of 2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one?
2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one has a molecular weight of 321.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-3-yl-1-(2,3,4-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 70348568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).