(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one

C21H34N3O2+ — CID 8587141

IUPAC(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
SMILESCOc1ccc(N2CC[NH+]([C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)CC2)cc1
InChIInChI=1S/C21H33N3O2/c1-16-6-5-7-17(2)24(16)21(25)18(3)22-12-14-23(15-13-22)19-8-10-20(26-4)11-9-19/h8-11,16-18H,5-7,12-15H2,1-4H3/p+1/t16-,17-,18+/m0/s1
InChIKeySDDUOVOPMAKMEP-OKZBNKHCSA-O
MW360.52 g/mol
LogP1.58
Rot. Bonds4

About (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one

(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one (PubChem CID 8587141) has the molecular formula C21H34N3O2+ and a molecular weight of 360.52 g/mol. Its IUPAC name is (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
PubChem CID8587141
Molecular FormulaC21H34N3O2+
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC Name(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
SMILESCOc1ccc(N2CC[NH+]([C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)CC2)cc1
InChIInChI=1S/C21H33N3O2/c1-16-6-5-7-17(2)24(16)21(25)18(3)22-12-14-23(15-13-22)19-8-10-20(26-4)11-9-19/h8-11,16-18H,5-7,12-15H2,1-4H3/p+1/t16-,17-,18+/m0/s1
InChIKeySDDUOVOPMAKMEP-OKZBNKHCSA-O
XLogP1.58
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461962
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928052
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9462162
(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461849
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8743325
(2S)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461811
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461808
(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461820
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8721262
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8746260
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8757884

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one?
The IUPAC name of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one (CID 8587141) is (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one is COc1ccc(N2CC[NH+]([C@H](C)C(=O)N3[C@@H](C)CCC[C@@H]3C)CC2)cc1.
What is the InChIKey of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one?
The InChIKey is SDDUOVOPMAKMEP-OKZBNKHCSA-O. The full InChI is InChI=1S/C21H33N3O2/c1-16-6-5-7-17(2)24(16)21(25)18(3)22-12-14-23(15-13-22)19-8-10-20(26-4)11-9-19/h8-11,16-18H,5-7,12-15H2,1-4H3/p+1/t16-,17-,18+/m0/s1.
What are the key properties of (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one?
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one has a molecular weight of 360.52 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 8587141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).