1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone

C12H25N3O2 — CID 124685569

IUPAC1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1CCC[C@H](C)[C@H]1CN
InChIInChI=1S/C12H25N3O2/c1-10-4-3-6-15(11(10)8-13)12(16)9-14-5-7-17-2/h10-11,14H,3-9,13H2,1-2H3/t10-,11+/m0/s1
InChIKeyOQVCBWIWLKEVHJ-WDEREUQCSA-N
MW243.35 g/mol
LogP-0.19
Rot. Bonds6

About 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone

1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone (PubChem CID 124685569) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone
PubChem CID124685569
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1CCC[C@H](C)[C@H]1CN
InChIInChI=1S/C12H25N3O2/c1-10-4-3-6-15(11(10)8-13)12(16)9-14-5-7-17-2/h10-11,14H,3-9,13H2,1-2H3/t10-,11+/m0/s1
InChIKeyOQVCBWIWLKEVHJ-WDEREUQCSA-N
XLogP-0.19
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[2-(2-methoxyethylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 79281055
2-(2-methoxyethylamino)-1-(2-propan-2-ylpyrrolidin-1-yl)ethanone
CID 79290556
1-[2-(2-methoxyethylamino)acetyl]-N-methylpyrrolidine-2-carboxamide
CID 79282787
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-cyclopentylethanone
CID 95357695
2-(2-methoxyethylamino)-1-(2-propan-2-ylpiperidin-1-yl)ethanone
CID 119788483
[1-[2-(2-methoxyethylamino)acetyl]piperidin-2-yl]methylurea
CID 119765951
1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119766501
1-(2,6-dimethylazepan-1-yl)-2-(2-methoxyethylamino)ethanone
CID 119792047
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 124677486
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 65160741
2-(2-methoxyethylamino)-1-(4-methylpiperidin-1-yl)ethanone;hydrochloride
CID 119675101
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 124696237

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone?
The IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone (CID 124685569) is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone.
What is the SMILES notation for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone?
The canonical SMILES for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone is COCCNCC(=O)N1CCC[C@H](C)[C@H]1CN.
What is the InChIKey of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone?
The InChIKey is OQVCBWIWLKEVHJ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-10-4-3-6-15(11(10)8-13)12(16)9-14-5-7-17-2/h10-11,14H,3-9,13H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone?
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone has a molecular weight of 243.35 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxyethylamino)ethanone is sourced from PubChem (CID 124685569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).