1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one

C14H28N2O3S — CID 119435506

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one
SMILESCC(C)CS(=O)(=O)CCC(=O)N1CCCCC1C(C)N
InChIInChI=1S/C14H28N2O3S/c1-11(2)10-20(18,19)9-7-14(17)16-8-5-4-6-13(16)12(3)15/h11-13H,4-10,15H2,1-3H3
InChIKeySMZIUYPDISDVLR-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.18
Rot. Bonds6

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one (PubChem CID 119435506) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one
PubChem CID119435506
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one
SMILESCC(C)CS(=O)(=O)CCC(=O)N1CCCCC1C(C)N
InChIInChI=1S/C14H28N2O3S/c1-11(2)10-20(18,19)9-7-14(17)16-8-5-4-6-13(16)12(3)15/h11-13H,4-10,15H2,1-3H3
InChIKeySMZIUYPDISDVLR-UHFFFAOYSA-N
XLogP1.18
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
CID 119434466
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119355675
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 119434682
1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125120163
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 122080228
1-[2-(furan-2-yl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one
CID 75371938
1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one
CID 63254842
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 114875604
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65160190
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 119435923
1-[2-(1-aminoethyl)piperidin-1-yl]-3-ethylpentan-1-one;hydrochloride
CID 119435731

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one (CID 119435506) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one is CC(C)CS(=O)(=O)CCC(=O)N1CCCCC1C(C)N.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one?
The InChIKey is SMZIUYPDISDVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-11(2)10-20(18,19)9-7-14(17)16-8-5-4-6-13(16)12(3)15/h11-13H,4-10,15H2,1-3H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one has a molecular weight of 304.46 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one is sourced from PubChem (CID 119435506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).