[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone

C18H24BrNO3 — CID 17131711

IUPAC[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(OCC3CCCO3)c(Br)c2)CC1
InChIInChI=1S/C18H24BrNO3/c1-13-6-8-20(9-7-13)18(21)14-4-5-17(16(19)11-14)23-12-15-3-2-10-22-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3
InChIKeyARDMKVSXGBLPOT-UHFFFAOYSA-N
MW382.30 g/mol
LogP3.88
Rot. Bonds4

About [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone

[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 17131711) has the molecular formula C18H24BrNO3 and a molecular weight of 382.30 g/mol. Its IUPAC name is [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID17131711
Molecular FormulaC18H24BrNO3
Molecular Weight382.30 g/mol
Exact Mass381.09
IUPAC Name[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(OCC3CCCO3)c(Br)c2)CC1
InChIInChI=1S/C18H24BrNO3/c1-13-6-8-20(9-7-13)18(21)14-4-5-17(16(19)11-14)23-12-15-3-2-10-22-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3
InChIKeyARDMKVSXGBLPOT-UHFFFAOYSA-N
XLogP3.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 17131713
(3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 17067207
3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 41280671
3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131848
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
3-bromo-N-[2-(N-[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]anilino)ethyl]-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131855
3-bromo-N-(3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131675
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone (CID 17131711) is [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(OCC3CCCO3)c(Br)c2)CC1.
What is the InChIKey of [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is ARDMKVSXGBLPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO3/c1-13-6-8-20(9-7-13)18(21)14-4-5-17(16(19)11-14)23-12-15-3-2-10-22-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3.
What are the key properties of [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone?
[3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 382.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(oxolan-2-ylmethoxy)phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 17131711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).