(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one

C20H32N2O2 — CID 44625195

IUPAC(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)N1CCN(Cc2cc(C(C)C)ccc2OC)CC1
InChIInChI=1S/C20H32N2O2/c1-6-16(4)20(23)22-11-9-21(10-12-22)14-18-13-17(15(2)3)7-8-19(18)24-5/h7-8,13,15-16H,6,9-12,14H2,1-5H3/t16-/m0/s1
InChIKeyOQFSHBGMUCWIJT-INIZCTEOSA-N
MW332.49 g/mol
LogP3.51
Rot. Bonds6

About (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one

(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 44625195) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
PubChem CID44625195
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)N1CCN(Cc2cc(C(C)C)ccc2OC)CC1
InChIInChI=1S/C20H32N2O2/c1-6-16(4)20(23)22-11-9-21(10-12-22)14-18-13-17(15(2)3)7-8-19(18)24-5/h7-8,13,15-16H,6,9-12,14H2,1-5H3/t16-/m0/s1
InChIKeyOQFSHBGMUCWIJT-INIZCTEOSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one with MolForge

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Related Compounds

(2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one
CID 58368973
(2S)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605150
(2R)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605149
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119833182
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanamine
CID 60860556
1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800955
(1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72858921
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110800214
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 84575608
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119833145

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one (CID 44625195) is (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one is CC[C@H](C)C(=O)N1CCN(Cc2cc(C(C)C)ccc2OC)CC1.
What is the InChIKey of (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is OQFSHBGMUCWIJT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-6-16(4)20(23)22-11-9-21(10-12-22)14-18-13-17(15(2)3)7-8-19(18)24-5/h7-8,13,15-16H,6,9-12,14H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one?
(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 332.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 44625195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).