3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one

C17H27N3O — CID 122080186

IUPAC3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESCNCC1CCCN(C(=O)C(C)C(N)c2ccccc2)C1
InChIInChI=1S/C17H27N3O/c1-13(16(18)15-8-4-3-5-9-15)17(21)20-10-6-7-14(12-20)11-19-2/h3-5,8-9,13-14,16,19H,6-7,10-12,18H2,1-2H3
InChIKeyXQNZQAWOAZLQOL-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.78
Rot. Bonds5

About 3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one

3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 122080186) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID122080186
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESCNCC1CCCN(C(=O)C(C)C(N)c2ccccc2)C1
InChIInChI=1S/C17H27N3O/c1-13(16(18)15-8-4-3-5-9-15)17(21)20-10-6-7-14(12-20)11-19-2/h3-5,8-9,13-14,16,19H,6-7,10-12,18H2,1-2H3
InChIKeyXQNZQAWOAZLQOL-UHFFFAOYSA-N
XLogP1.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 119761567
N-[[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]methyl]butanamide;hydrochloride
CID 119761640
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
3-[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]propanamide;hydrochloride
CID 119758309
3-amino-2-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119867570
2-(diethylamino)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119396244
3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 119883750
3-amino-1-(3-benzylpyrrolidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119725030
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119880836
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119396836
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
N-[[(3S)-1-[(2R)-2-amino-2-phenylacetyl]piperidin-3-yl]methyl]acetamide
CID 124681917

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one (CID 122080186) is 3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one is CNCC1CCCN(C(=O)C(C)C(N)c2ccccc2)C1.
What is the InChIKey of 3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is XQNZQAWOAZLQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(16(18)15-8-4-3-5-9-15)17(21)20-10-6-7-14(12-20)11-19-2/h3-5,8-9,13-14,16,19H,6-7,10-12,18H2,1-2H3.
What are the key properties of 3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one?
3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 289.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 122080186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).