1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone

C20H29N3O3 — CID 129486667

IUPAC1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@](O)(C(=O)N2CCN(Cc3cccc(C)c3)CC2)C1
InChIInChI=1S/C20H29N3O3/c1-16-5-3-6-18(13-16)14-21-9-11-22(12-10-21)19(25)20(26)7-4-8-23(15-20)17(2)24/h3,5-6,13,26H,4,7-12,14-15H2,1-2H3/t20-/m0/s1
InChIKeyZXGMXKQYURBSTJ-FQEVSTJZSA-N
MW359.47 g/mol
LogP1.01
Rot. Bonds3

About 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone

1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 129486667) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID129486667
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@](O)(C(=O)N2CCN(Cc3cccc(C)c3)CC2)C1
InChIInChI=1S/C20H29N3O3/c1-16-5-3-6-18(13-16)14-21-9-11-22(12-10-21)19(25)20(26)7-4-8-23(15-20)17(2)24/h3,5-6,13,26H,4,7-12,14-15H2,1-2H3/t20-/m0/s1
InChIKeyZXGMXKQYURBSTJ-FQEVSTJZSA-N
XLogP1.01
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-(4-benzylpiperazine-1-carbonyl)-3-hydroxypiperidin-1-yl]ethanone
CID 128985646
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
[4-(aminomethyl)oxan-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120938039
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110398802
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927769
(3R)-1-acetyl-3-hydroxy-N-[[1-(3-methylphenyl)cyclopentyl]methyl]piperidine-3-carboxamide
CID 129487146
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
N-(2,6-diethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266469
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-[1-(2-methylphenyl)cyclopropyl]methanone
CID 126792256

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone (CID 129486667) is 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@](O)(C(=O)N2CCN(Cc3cccc(C)c3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is ZXGMXKQYURBSTJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-16-5-3-6-18(13-16)14-21-9-11-22(12-10-21)19(25)20(26)7-4-8-23(15-20)17(2)24/h3,5-6,13,26H,4,7-12,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone?
1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 359.47 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 129486667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).