1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone

C17H27N3O — CID 124592808

IUPAC1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
SMILESC[C@H]1CCCN(C(=O)CN(C)Cc2ccccc2)[C@@H]1CN
InChIInChI=1S/C17H27N3O/c1-14-7-6-10-20(16(14)11-18)17(21)13-19(2)12-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13,18H2,1-2H3/t14-,16+/m0/s1
InChIKeyLEGIVNPTWOVCII-GOEBONIOSA-N
MW289.42 g/mol
LogP1.70
Rot. Bonds5

About 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone

1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone (PubChem CID 124592808) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
PubChem CID124592808
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
SMILESC[C@H]1CCCN(C(=O)CN(C)Cc2ccccc2)[C@@H]1CN
InChIInChI=1S/C17H27N3O/c1-14-7-6-10-20(16(14)11-18)17(21)13-19(2)12-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13,18H2,1-2H3/t14-,16+/m0/s1
InChIKeyLEGIVNPTWOVCII-GOEBONIOSA-N
XLogP1.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 124592809
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119597116
2-(aminomethyl)-N-benzyl-3-methylpiperidine-1-carboxamide
CID 107654129
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 124689387
(3R)-3-amino-1-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-phenylpropan-1-one
CID 125146845
2-[benzyl(methyl)amino]-1-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 51097378
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893347
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666
(2S)-2-[[benzyl(methyl)amino]methyl]pyrrolidine-1-carboxamide
CID 67649850
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574584
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(5-phenyltetrazol-2-yl)butan-1-one
CID 124694433
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119597371

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone?
The IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone (CID 124592808) is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone.
What is the SMILES notation for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone?
The canonical SMILES for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone is C[C@H]1CCCN(C(=O)CN(C)Cc2ccccc2)[C@@H]1CN.
What is the InChIKey of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone?
The InChIKey is LEGIVNPTWOVCII-GOEBONIOSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14-7-6-10-20(16(14)11-18)17(21)13-19(2)12-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13,18H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone?
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone has a molecular weight of 289.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-[benzyl(methyl)amino]ethanone is sourced from PubChem (CID 124592808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).