1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone

C21H31N3O3 — CID 51926336

IUPAC1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c1
InChIInChI=1S/C21H31N3O3/c1-16-11-17(2)14-24(13-16)20(25)15-22-7-9-23(10-8-22)21(26)18-5-4-6-19(12-18)27-3/h4-6,12,16-17H,7-11,13-15H2,1-3H3/t16-,17+
InChIKeyAOKYIVGIKDSHMO-CALCHBBNSA-N
MW373.50 g/mol
LogP1.96
Rot. Bonds4

About 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 51926336) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
PubChem CID51926336
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c1
InChIInChI=1S/C21H31N3O3/c1-16-11-17(2)14-24(13-16)20(25)15-22-7-9-23(10-8-22)21(26)18-5-4-6-19(12-18)27-3/h4-6,12,16-17H,7-11,13-15H2,1-3H3/t16-,17+
InChIKeyAOKYIVGIKDSHMO-CALCHBBNSA-N
XLogP1.96
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 51257114
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 47536734
1-[[3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 42920451
1-(3,4-dimethoxyphenyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110368800
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
N-cyclooctyl-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35227706
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100849850
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
[4-(3-aminopropyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 28705903
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181198
[4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 7344322
(3-methoxyphenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930350

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone (CID 51926336) is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone is COc1cccc(C(=O)N2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is AOKYIVGIKDSHMO-CALCHBBNSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16-11-17(2)14-24(13-16)20(25)15-22-7-9-23(10-8-22)21(26)18-5-4-6-19(12-18)27-3/h4-6,12,16-17H,7-11,13-15H2,1-3H3/t16-,17+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone?
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 373.50 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 51926336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).