1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone

C17H26N2O3 — CID 124592670

IUPAC1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
SMILESCOc1cc(C)ccc1OCC(=O)N1CCC[C@@H](C)[C@H]1CN
InChIInChI=1S/C17H26N2O3/c1-12-6-7-15(16(9-12)21-3)22-11-17(20)19-8-4-5-13(2)14(19)10-18/h6-7,9,13-14H,4-5,8,10-11,18H2,1-3H3/t13-,14-/m1/s1
InChIKeyIVABOFKENFSZIF-ZIAGYGMSSA-N
MW306.41 g/mol
LogP1.97
Rot. Bonds5

About 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone

1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone (PubChem CID 124592670) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
PubChem CID124592670
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
SMILESCOc1cc(C)ccc1OCC(=O)N1CCC[C@@H](C)[C@H]1CN
InChIInChI=1S/C17H26N2O3/c1-12-6-7-15(16(9-12)21-3)22-11-17(20)19-8-4-5-13(2)14(19)10-18/h6-7,9,13-14H,4-5,8,10-11,18H2,1-3H3/t13-,14-/m1/s1
InChIKeyIVABOFKENFSZIF-ZIAGYGMSSA-N
XLogP1.97
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone with MolForge

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Related Compounds

2-(2-methoxy-4-methylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124684857
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119633334
2-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575488
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 119631826
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 124588581
ethyl (3R)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-3-carboxylate
CID 94014623
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119467090
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119467089
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119466153

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone?
The IUPAC name of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone (CID 124592670) is 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone?
The canonical SMILES for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone is COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](C)[C@H]1CN.
What is the InChIKey of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone?
The InChIKey is IVABOFKENFSZIF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-6-7-15(16(9-12)21-3)22-11-17(20)19-8-4-5-13(2)14(19)10-18/h6-7,9,13-14H,4-5,8,10-11,18H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone?
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone has a molecular weight of 306.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone is sourced from PubChem (CID 124592670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).