1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

C21H33N3O2 — CID 97039635

IUPAC1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(CN3CCN(C)C[C@@H]3C)CC2)cc1
InChIInChI=1S/C21H33N3O2/c1-17-15-22(2)12-13-24(17)16-19-8-10-23(11-9-19)21(25)14-18-4-6-20(26-3)7-5-18/h4-7,17,19H,8-16H2,1-3H3/t17-/m0/s1
InChIKeyVJEPSRVILGCWHH-KRWDZBQOSA-N
MW359.51 g/mol
LogP2.11
Rot. Bonds5

About 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 97039635) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID97039635
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(CN3CCN(C)C[C@@H]3C)CC2)cc1
InChIInChI=1S/C21H33N3O2/c1-17-15-22(2)12-13-24(17)16-19-8-10-23(11-9-19)21(25)14-18-4-6-20(26-3)7-5-18/h4-7,17,19H,8-16H2,1-3H3/t17-/m0/s1
InChIKeyVJEPSRVILGCWHH-KRWDZBQOSA-N
XLogP2.11
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid
CID 71784751
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(3-methylphenyl)ethanone;formic acid
CID 71784743
[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-(4-ethylphenyl)methanone
CID 71784741
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 71784766
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
1-[4-(dimethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110866811
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 97039635) is 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC(CN3CCN(C)C[C@@H]3C)CC2)cc1.
What is the InChIKey of 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is VJEPSRVILGCWHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-17-15-22(2)12-13-24(17)16-19-8-10-23(11-9-19)21(25)14-18-4-6-20(26-3)7-5-18/h4-7,17,19H,8-16H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 359.51 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 97039635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).