1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one

C17H26N2O4S — CID 119469736

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)N2CCCCC2CN)cc1
InChIInChI=1S/C17H26N2O4S/c1-24(21,22)16-9-7-15(8-10-16)23-12-4-6-17(20)19-11-3-2-5-14(19)13-18/h7-10,14H,2-6,11-13,18H2,1H3
InChIKeyULMKLKTUGPZIMF-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.59
Rot. Bonds7

About 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one

1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one (PubChem CID 119469736) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
PubChem CID119469736
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)N2CCCCC2CN)cc1
InChIInChI=1S/C17H26N2O4S/c1-24(21,22)16-9-7-15(8-10-16)23-12-4-6-17(20)19-11-3-2-5-14(19)13-18/h7-10,14H,2-6,11-13,18H2,1H3
InChIKeyULMKLKTUGPZIMF-UHFFFAOYSA-N
XLogP1.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124691614
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119466604
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-1-one
CID 119466873
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124689221
1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 122149188
1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 94822355
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 119631922
1-[2-(2-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 82354475
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 125135098
1-(2-ethylpiperidin-1-yl)-4-phenoxybutan-1-one
CID 2914939

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one (CID 119469736) is 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one is CS(=O)(=O)c1ccc(OCCCC(=O)N2CCCCC2CN)cc1.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The InChIKey is ULMKLKTUGPZIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-24(21,22)16-9-7-15(8-10-16)23-12-4-6-17(20)19-11-3-2-5-14(19)13-18/h7-10,14H,2-6,11-13,18H2,1H3.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one has a molecular weight of 354.47 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one is sourced from PubChem (CID 119469736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).