(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one

C22H35N3O — CID 8582695

IUPAC(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN([C@@H](C)C(=O)N3[C@H](C)CCC[C@@H]3C)CC2)c1C
InChIInChI=1S/C22H35N3O/c1-16-8-6-11-21(19(16)4)24-14-12-23(13-15-24)20(5)22(26)25-17(2)9-7-10-18(25)3/h6,8,11,17-18,20H,7,9-10,12-15H2,1-5H3/t17-,18+,20-/m0/s1
InChIKeyXVZZOPFNQQLZFN-NSHGMRRFSA-N
MW357.54 g/mol
LogP3.60
Rot. Bonds3

About (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 8582695) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID8582695
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN([C@@H](C)C(=O)N3[C@H](C)CCC[C@@H]3C)CC2)c1C
InChIInChI=1S/C22H35N3O/c1-16-8-6-11-21(19(16)4)24-14-12-23(13-15-24)20(5)22(26)25-17(2)9-7-10-18(25)3/h6,8,11,17-18,20H,7,9-10,12-15H2,1-5H3/t17-,18+,20-/m0/s1
InChIKeyXVZZOPFNQQLZFN-NSHGMRRFSA-N
XLogP3.60
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 8582667
(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 8542153
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanol
CID 142710465
(2R)-N-(2,6-difluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 9460053
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9460026
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropanamide
CID 46056009
(2R)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9460029
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 9288306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 8582695) is (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one is Cc1cccc(N2CCN([C@@H](C)C(=O)N3[C@H](C)CCC[C@@H]3C)CC2)c1C.
What is the InChIKey of (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is XVZZOPFNQQLZFN-NSHGMRRFSA-N. The full InChI is InChI=1S/C22H35N3O/c1-16-8-6-11-21(19(16)4)24-14-12-23(13-15-24)20(5)22(26)25-17(2)9-7-10-18(25)3/h6,8,11,17-18,20H,7,9-10,12-15H2,1-5H3/t17-,18+,20-/m0/s1.
What are the key properties of (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 357.54 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 8582695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).