1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone

C24H39N3O — CID 59890850

IUPAC1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone
SMILESCCC[C@@H](c1ccc(C)cc1)N1CCN(C2(C)CCN(C(C)=O)CC2)C[C@@H]1C
InChIInChI=1S/C24H39N3O/c1-6-7-23(22-10-8-19(2)9-11-22)27-17-16-26(18-20(27)3)24(5)12-14-25(15-13-24)21(4)28/h8-11,20,23H,6-7,12-18H2,1-5H3/t20-,23-/m0/s1
InChIKeyAHTHNPFEYSXIOI-REWPJTCUSA-N
MW385.60 g/mol
LogP4.24
Rot. Bonds5

About 1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone

1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone (PubChem CID 59890850) has the molecular formula C24H39N3O and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone
PubChem CID59890850
Molecular FormulaC24H39N3O
Molecular Weight385.60 g/mol
Exact Mass385.31
IUPAC Name1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone
SMILESCCC[C@@H](c1ccc(C)cc1)N1CCN(C2(C)CCN(C(C)=O)CC2)C[C@@H]1C
InChIInChI=1S/C24H39N3O/c1-6-7-23(22-10-8-19(2)9-11-22)27-17-16-26(18-20(27)3)24(5)12-14-25(15-13-24)21(4)28/h8-11,20,23H,6-7,12-18H2,1-5H3/t20-,23-/m0/s1
InChIKeyAHTHNPFEYSXIOI-REWPJTCUSA-N
XLogP4.24
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 59824017
[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 10163740
(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 21336251
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 10121394
2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668146
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 122408954
[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10145558
4-methyl-1-[1-(4-methylphenyl)propyl]piperidine-4-carboxylic acid
CID 65065296
1-acetyl-N-[1-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 6469814
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
4-[(1S)-1-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 10189372
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-(1-methylsulfonylpiperidin-4-yl)-thiophen-2-ylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10232143

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone (CID 59890850) is 1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone is CCC[C@@H](c1ccc(C)cc1)N1CCN(C2(C)CCN(C(C)=O)CC2)C[C@@H]1C.
What is the InChIKey of 1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is AHTHNPFEYSXIOI-REWPJTCUSA-N. The full InChI is InChI=1S/C24H39N3O/c1-6-7-23(22-10-8-19(2)9-11-22)27-17-16-26(18-20(27)3)24(5)12-14-25(15-13-24)21(4)28/h8-11,20,23H,6-7,12-18H2,1-5H3/t20-,23-/m0/s1.
What are the key properties of 1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone?
1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 385.60 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylphenyl)butyl]piperazin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59890850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).