2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

C20H31N3O2 — CID 110880963

IUPAC2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(CN2CCN(C(=O)CN3CCCCC3CO)CC2)c1
InChIInChI=1S/C20H31N3O2/c1-17-5-4-6-18(13-17)14-21-9-11-22(12-10-21)20(25)15-23-8-3-2-7-19(23)16-24/h4-6,13,19,24H,2-3,7-12,14-16H2,1H3
InChIKeySLXZRDZMGNEUPD-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.49
Rot. Bonds5

About 2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 110880963) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID110880963
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(CN2CCN(C(=O)CN3CCCCC3CO)CC2)c1
InChIInChI=1S/C20H31N3O2/c1-17-5-4-6-18(13-17)14-21-9-11-22(12-10-21)20(25)15-23-8-3-2-7-19(23)16-24/h4-6,13,19,24H,2-3,7-12,14-16H2,1H3
InChIKeySLXZRDZMGNEUPD-UHFFFAOYSA-N
XLogP1.49
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 110921480
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110921397
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24629458
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119919292
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(3-methylphenyl)ethanone
CID 62035550
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 111427223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 110880963) is 2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cccc(CN2CCN(C(=O)CN3CCCCC3CO)CC2)c1.
What is the InChIKey of 2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SLXZRDZMGNEUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-17-5-4-6-18(13-17)14-21-9-11-22(12-10-21)20(25)15-23-8-3-2-7-19(23)16-24/h4-6,13,19,24H,2-3,7-12,14-16H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 345.49 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110880963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).