1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one

C17H26N2OS — CID 119396836

IUPAC1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
SMILESCCC(Sc1ccccc1)C(=O)N1CCCC(CNC)C1
InChIInChI=1S/C17H26N2OS/c1-3-16(21-15-9-5-4-6-10-15)17(20)19-11-7-8-14(13-19)12-18-2/h4-6,9-10,14,16,18H,3,7-8,11-13H2,1-2H3
InChIKeyXSZLYTPDXQIPDU-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.02
Rot. Bonds6

About 1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one

1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one (PubChem CID 119396836) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
PubChem CID119396836
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
SMILESCCC(Sc1ccccc1)C(=O)N1CCCC(CNC)C1
InChIInChI=1S/C17H26N2OS/c1-3-16(21-15-9-5-4-6-10-15)17(20)19-11-7-8-14(13-19)12-18-2/h4-6,9-10,14,16,18H,3,7-8,11-13H2,1-2H3
InChIKeyXSZLYTPDXQIPDU-UHFFFAOYSA-N
XLogP3.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 122080186
2-(diethylamino)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119396244
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119398411
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one
CID 119637132
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 132760366
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119398780

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one?
The IUPAC name of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one (CID 119396836) is 1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one.
What is the SMILES notation for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one?
The canonical SMILES for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one is CCC(Sc1ccccc1)C(=O)N1CCCC(CNC)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one?
The InChIKey is XSZLYTPDXQIPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-3-16(21-15-9-5-4-6-10-15)17(20)19-11-7-8-14(13-19)12-18-2/h4-6,9-10,14,16,18H,3,7-8,11-13H2,1-2H3.
What are the key properties of 1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one?
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one has a molecular weight of 306.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one is sourced from PubChem (CID 119396836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).