1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

C22H30N5O+ — CID 8542830

IUPAC1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N5O/c28-21(18-25-13-15-27(16-14-25)22-23-9-4-10-24-22)26-11-7-20(8-12-26)17-19-5-2-1-3-6-19/h1-6,9-10,20H,7-8,11-18H2/p+1
InChIKeyWWZZWQQDYLCURQ-UHFFFAOYSA-O
MW380.52 g/mol
LogP0.66
Rot. Bonds5

About 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (PubChem CID 8542830) has the molecular formula C22H30N5O+ and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
PubChem CID8542830
Molecular FormulaC22H30N5O+
Molecular Weight380.52 g/mol
Exact Mass380.24
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N5O/c28-21(18-25-13-15-27(16-14-25)22-23-9-4-10-24-22)26-11-7-20(8-12-26)17-19-5-2-1-3-6-19/h1-6,9-10,20H,7-8,11-18H2/p+1
InChIKeyWWZZWQQDYLCURQ-UHFFFAOYSA-O
XLogP0.66
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]ethanone
CID 8582868
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9445663
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 40636152
1-(4-benzylpiperidin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8547000
1-(4-benzylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030337
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595650
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
2-(4-benzylpiperidin-1-ium-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8543374
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (CID 8542830) is 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The InChIKey is WWZZWQQDYLCURQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N5O/c28-21(18-25-13-15-27(16-14-25)22-23-9-4-10-24-22)26-11-7-20(8-12-26)17-19-5-2-1-3-6-19/h1-6,9-10,20H,7-8,11-18H2/p+1.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 380.52 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8542830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).