1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C18H27N3O2 — CID 110921480

IUPAC1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@@H]1CO)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O2/c22-15-17-7-4-8-21(17)14-18(23)20-11-9-19(10-12-20)13-16-5-2-1-3-6-16/h1-3,5-6,17,22H,4,7-15H2/t17-/m1/s1
InChIKeyMFRVIRXPWXYXGD-QGZVFWFLSA-N
MW317.43 g/mol
LogP0.79
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 110921480) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID110921480
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@@H]1CO)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O2/c22-15-17-7-4-8-21(17)14-18(23)20-11-9-19(10-12-20)13-16-5-2-1-3-6-16/h1-3,5-6,17,22H,4,7-15H2/t17-/m1/s1
InChIKeyMFRVIRXPWXYXGD-QGZVFWFLSA-N
XLogP0.79
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110921397
2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110880963
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-2-one
CID 55038005
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109002007
1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62013945
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]-2-phenylacetamide
CID 66260986
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperidin-4-one
CID 55209746
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 1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 110921480) is 1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CN1CCC[C@@H]1CO)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is MFRVIRXPWXYXGD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N3O2/c22-15-17-7-4-8-21(17)14-18(23)20-11-9-19(10-12-20)13-16-5-2-1-3-6-16/h1-3,5-6,17,22H,4,7-15H2/t17-/m1/s1.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 317.43 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110921480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).