4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one

C19H29NO5 — CID 15598960

IUPAC4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(OC)c(C(=O)CCCN2CCCC(CO)C2)c(OC)c1
InChIInChI=1S/C19H29NO5/c1-23-15-10-17(24-2)19(18(11-15)25-3)16(22)7-5-9-20-8-4-6-14(12-20)13-21/h10-11,14,21H,4-9,12-13H2,1-3H3
InChIKeyGQGWLIFRGDCJFV-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.38
Rot. Bonds9

About 4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one

4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one (PubChem CID 15598960) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one
PubChem CID15598960
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(OC)c(C(=O)CCCN2CCCC(CO)C2)c(OC)c1
InChIInChI=1S/C19H29NO5/c1-23-15-10-17(24-2)19(18(11-15)25-3)16(22)7-5-9-20-8-4-6-14(12-20)13-21/h10-11,14,21H,4-9,12-13H2,1-3H3
InChIKeyGQGWLIFRGDCJFV-UHFFFAOYSA-N
XLogP2.38
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 60688496
2-piperidin-1-yl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191529
methyl 3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163717
methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163719
[(3R)-1-(3-methoxypropyl)piperidin-3-yl]methanol
CID 129367340
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188
5-[3-(hydroxymethyl)piperidin-1-yl]pentan-1-ol
CID 62229344
[1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid
CID 71439560
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one?
The IUPAC name of 4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one (CID 15598960) is 4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one?
The canonical SMILES for 4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one is COc1cc(OC)c(C(=O)CCCN2CCCC(CO)C2)c(OC)c1.
What is the InChIKey of 4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one?
The InChIKey is GQGWLIFRGDCJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-23-15-10-17(24-2)19(18(11-15)25-3)16(22)7-5-9-20-8-4-6-14(12-20)13-21/h10-11,14,21H,4-9,12-13H2,1-3H3.
What are the key properties of 4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one?
4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one has a molecular weight of 351.44 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,4,6-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 15598960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).