2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone

C21H32N2O4 — CID 56881656

IUPAC2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone
SMILESCOc1cc(CC(=O)N2CCCC(N3CCC(CO)CC3)C2)cc(OC)c1
InChIInChI=1S/C21H32N2O4/c1-26-19-10-17(11-20(13-19)27-2)12-21(25)23-7-3-4-18(14-23)22-8-5-16(15-24)6-9-22/h10-11,13,16,18,24H,3-9,12,14-15H2,1-2H3
InChIKeyBFLXLFUNASFSJB-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.94
Rot. Bonds6

About 2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone

2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 56881656) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone
PubChem CID56881656
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone
SMILESCOc1cc(CC(=O)N2CCCC(N3CCC(CO)CC3)C2)cc(OC)c1
InChIInChI=1S/C21H32N2O4/c1-26-19-10-17(11-20(13-19)27-2)12-21(25)23-7-3-4-18(14-23)22-8-5-16(15-24)6-9-22/h10-11,13,16,18,24H,3-9,12,14-15H2,1-2H3
InChIKeyBFLXLFUNASFSJB-UHFFFAOYSA-N
XLogP1.94
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3298248
1-[(3R)-3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-5-phenylpentan-1-one
CID 26316227
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670
2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 95714702
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 120996197
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-[3-(difluoromethoxy)phenyl]ethanone
CID 95333960
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 119378404
[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 56885612
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
2-(4-ethoxyphenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403279
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616147

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone (CID 56881656) is 2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone is COc1cc(CC(=O)N2CCCC(N3CCC(CO)CC3)C2)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is BFLXLFUNASFSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-26-19-10-17(11-20(13-19)27-2)12-21(25)23-7-3-4-18(14-23)22-8-5-16(15-24)6-9-22/h10-11,13,16,18,24H,3-9,12,14-15H2,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone?
2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 376.50 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-1-[3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 56881656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).