1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one

C17H33N3O — CID 114515642

IUPAC1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one
SMILESCC(NCCC1CCN(C)CC1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H33N3O/c1-15(17(21)20-11-5-3-4-6-12-20)18-10-7-16-8-13-19(2)14-9-16/h15-16,18H,3-14H2,1-2H3
InChIKeyPYVZUROQMQPHQE-UHFFFAOYSA-N
MW295.47 g/mol
LogP2.10
Rot. Bonds5

About 1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one

1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one (PubChem CID 114515642) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one
PubChem CID114515642
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one
SMILESCC(NCCC1CCN(C)CC1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H33N3O/c1-15(17(21)20-11-5-3-4-6-12-20)18-10-7-16-8-13-19(2)14-9-16/h15-16,18H,3-14H2,1-2H3
InChIKeyPYVZUROQMQPHQE-UHFFFAOYSA-N
XLogP2.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoic acid
CID 114515260
ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoate
CID 114515449
3-methylbutan-2-ol;(1-methylpiperidin-4-yl)-[4-[2-(propan-2-ylamino)ethyl]piperidin-1-yl]methanone
CID 172604152
1-(azepan-1-yl)-2-(butylamino)propan-1-one
CID 43086925
2-[3-(2-methylpiperidin-1-yl)propylamino]-1-piperidin-1-ylpropan-1-one
CID 43085200
N-[2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]ethyl]acetamide
CID 43397981
2-(5-hydroxypentylamino)-1-piperidin-1-ylpropan-1-one
CID 113408435
2-(2-morpholin-4-ylethylamino)-1-piperidin-1-ylpropan-1-one
CID 43083600
1-piperidin-1-yl-2-(5,5,5-trifluoropentylamino)propan-1-one
CID 115518643
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 113267480
4-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79529802
(2R)-2-(2-methoxyethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7437225

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one (CID 114515642) is 1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one is CC(NCCC1CCN(C)CC1)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one?
The InChIKey is PYVZUROQMQPHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-15(17(21)20-11-5-3-4-6-12-20)18-10-7-16-8-13-19(2)14-9-16/h15-16,18H,3-14H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one?
1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one has a molecular weight of 295.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-(1-methylpiperidin-4-yl)ethylamino]propan-1-one is sourced from PubChem (CID 114515642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).