2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone

C23H30N2O2 — CID 119397850

IUPAC2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
SMILESCCc1ccccc1OC(C(=O)N1CCCC(CNC)C1)c1ccccc1
InChIInChI=1S/C23H30N2O2/c1-3-19-11-7-8-14-21(19)27-22(20-12-5-4-6-13-20)23(26)25-15-9-10-18(17-25)16-24-2/h4-8,11-14,18,22,24H,3,9-10,15-17H2,1-2H3
InChIKeyZRMJKHQAICIFBZ-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.83
Rot. Bonds7

About 2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone

2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone (PubChem CID 119397850) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
PubChem CID119397850
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
SMILESCCc1ccccc1OC(C(=O)N1CCCC(CNC)C1)c1ccccc1
InChIInChI=1S/C23H30N2O2/c1-3-19-11-7-8-14-21(19)27-22(20-12-5-4-6-13-20)23(26)25-15-9-10-18(17-25)16-24-2/h4-8,11-14,18,22,24H,3,9-10,15-17H2,1-2H3
InChIKeyZRMJKHQAICIFBZ-UHFFFAOYSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119396272
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
2-(diethylamino)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119396244
3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 122080186
2-(2-chlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396508
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119398780
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119396836
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-2-ethoxy-2-phenylethanone
CID 124593206
N-[[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 119761567
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396797
(2R)-4-(2-fluorophenyl)-2-methyl-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124687905

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone (CID 119397850) is 2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone is CCc1ccccc1OC(C(=O)N1CCCC(CNC)C1)c1ccccc1.
What is the InChIKey of 2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone?
The InChIKey is ZRMJKHQAICIFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-3-19-11-7-8-14-21(19)27-22(20-12-5-4-6-13-20)23(26)25-15-9-10-18(17-25)16-24-2/h4-8,11-14,18,22,24H,3,9-10,15-17H2,1-2H3.
What are the key properties of 2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone?
2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone has a molecular weight of 366.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 119397850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).