1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone

C16H26N4O3 — CID 129328750

IUPAC1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
SMILESCN1CCN(C(=O)COC[C@@H]2CCCO2)C[C@H]1c1nccn1C
InChIInChI=1S/C16H26N4O3/c1-18-7-8-20(10-14(18)16-17-5-6-19(16)2)15(21)12-22-11-13-4-3-9-23-13/h5-6,13-14H,3-4,7-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyCGFGZRXZBHAYAM-KBPBESRZSA-N
MW322.41 g/mol
LogP0.43
Rot. Bonds5

About 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone

1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone (PubChem CID 129328750) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
PubChem CID129328750
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
SMILESCN1CCN(C(=O)COC[C@@H]2CCCO2)C[C@H]1c1nccn1C
InChIInChI=1S/C16H26N4O3/c1-18-7-8-20(10-14(18)16-17-5-6-19(16)2)15(21)12-22-11-13-4-3-9-23-13/h5-6,13-14H,3-4,7-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyCGFGZRXZBHAYAM-KBPBESRZSA-N
XLogP0.43
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 129334404
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
CID 91840823
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 129478491
1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 97136574
[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2S,3R)-3-methyloxolan-2-yl]methanone
CID 129340377
2-[(1S)-cyclopent-2-en-1-yl]-1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 129478979
1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-methylsulfanylbutan-1-one
CID 128992681
3-(furan-3-yl)-1-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one
CID 128997702
[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 128992746
N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-[[(2R)-oxan-2-yl]methoxy]acetamide
CID 124755398
1-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129478608
2-(oxolan-2-ylmethoxy)-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 136531026

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The IUPAC name of 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone (CID 129328750) is 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone is CN1CCN(C(=O)COC[C@@H]2CCCO2)C[C@H]1c1nccn1C.
What is the InChIKey of 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The InChIKey is CGFGZRXZBHAYAM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-18-7-8-20(10-14(18)16-17-5-6-19(16)2)15(21)12-22-11-13-4-3-9-23-13/h5-6,13-14H,3-4,7-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone has a molecular weight of 322.41 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone is sourced from PubChem (CID 129328750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).