(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C23H31N5O — CID 9445663

IUPAC(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H31N5O/c1-19(26-14-16-28(17-15-26)23-24-10-5-11-25-23)22(29)27-12-8-21(9-13-27)18-20-6-3-2-4-7-20/h2-7,10-11,19,21H,8-9,12-18H2,1H3/t19-/m1/s1
InChIKeyAQSFRNOYYZSESJ-LJQANCHMSA-N
MW393.54 g/mol
LogP2.47
Rot. Bonds5

About (2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 9445663) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID9445663
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H31N5O/c1-19(26-14-16-28(17-15-26)23-24-10-5-11-25-23)22(29)27-12-8-21(9-13-27)18-20-6-3-2-4-7-20/h2-7,10-11,19,21H,8-9,12-18H2,1H3/t19-/m1/s1
InChIKeyAQSFRNOYYZSESJ-LJQANCHMSA-N
XLogP2.47
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-benzylpiperidin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119349611
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 9431608
1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
CID 13345092
(2R)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 34894788
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119646213
2-(4-benzylpiperidin-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023755
4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
CID 136524901
1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8542830
(3R)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 100840635
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 8542107
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540343

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 9445663) is (2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is C[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is AQSFRNOYYZSESJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N5O/c1-19(26-14-16-28(17-15-26)23-24-10-5-11-25-23)22(29)27-12-8-21(9-13-27)18-20-6-3-2-4-7-20/h2-7,10-11,19,21H,8-9,12-18H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 393.54 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9445663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).