1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one

C18H30N4O2 — CID 129330947

IUPAC1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one
SMILESCCN1CCN(C(=O)CC[C@@H]2CCCOC2)C[C@H]1c1nccn1C
InChIInChI=1S/C18H30N4O2/c1-3-21-10-11-22(13-16(21)18-19-8-9-20(18)2)17(23)7-6-15-5-4-12-24-14-15/h8-9,15-16H,3-7,10-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyIQKWTTVJGGLNOS-HOTGVXAUSA-N
MW334.46 g/mol
LogP1.83
Rot. Bonds5

About 1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one

1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one (PubChem CID 129330947) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one
PubChem CID129330947
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one
SMILESCCN1CCN(C(=O)CC[C@@H]2CCCOC2)C[C@H]1c1nccn1C
InChIInChI=1S/C18H30N4O2/c1-3-21-10-11-22(13-16(21)18-19-8-9-20(18)2)17(23)7-6-15-5-4-12-24-14-15/h8-9,15-16H,3-7,10-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyIQKWTTVJGGLNOS-HOTGVXAUSA-N
XLogP1.83
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S,5R)-5-methyloxolan-2-yl]propan-1-one
CID 129339745
[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 129329650
1-[(3R)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 129335910
1-[4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 129000463
2-(diethylamino)-1-[(3R)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 129332688
1-[(3R)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-[(3R)-oxan-3-yl]propan-1-one
CID 129340791
[4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyloxolan-2-yl)methanone
CID 128997527
1-[(3R)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 129338796
1-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 129334404
1-[4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 128994525
1-[4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 129007004
[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-(furan-3-yl)methanone
CID 129329973

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one?
The IUPAC name of 1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one (CID 129330947) is 1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one is CCN1CCN(C(=O)CC[C@@H]2CCCOC2)C[C@H]1c1nccn1C.
What is the InChIKey of 1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one?
The InChIKey is IQKWTTVJGGLNOS-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-3-21-10-11-22(13-16(21)18-19-8-9-20(18)2)17(23)7-6-15-5-4-12-24-14-15/h8-9,15-16H,3-7,10-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one?
1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one is sourced from PubChem (CID 129330947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).