2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone

C16H24N2O2 — CID 106485942

IUPAC2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCNCc1cccc(OCC(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C16H24N2O2/c1-13-5-4-8-18(11-13)16(19)12-20-15-7-3-6-14(9-15)10-17-2/h3,6-7,9,13,17H,4-5,8,10-12H2,1-2H3
InChIKeyDCEVTMGWBSKRAG-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.04
Rot. Bonds5

About 2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone

2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 106485942) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID106485942
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCNCc1cccc(OCC(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C16H24N2O2/c1-13-5-4-8-18(11-13)16(19)12-20-15-7-3-6-14(9-15)10-17-2/h3,6-7,9,13,17H,4-5,8,10-12H2,1-2H3
InChIKeyDCEVTMGWBSKRAG-UHFFFAOYSA-N
XLogP2.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]acetic acid
CID 61398074
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
2-[3-(methylaminomethyl)phenoxy]-1-(2-methylpiperidin-1-yl)ethanone
CID 106486108
2-(3-methoxyphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124574816
2-(3-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535582
N-cyclopropyl-2-[3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111145844
1-(3-methylpiperidin-1-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 17461140
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
2-(4-aminophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 28689718
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 60624261
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone
CID 90368271

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone (CID 106485942) is 2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone is CNCc1cccc(OCC(=O)N2CCCC(C)C2)c1.
What is the InChIKey of 2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is DCEVTMGWBSKRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13-5-4-8-18(11-13)16(19)12-20-15-7-3-6-14(9-15)10-17-2/h3,6-7,9,13,17H,4-5,8,10-12H2,1-2H3.
What are the key properties of 2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone?
2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 106485942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).