2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one

C17H28N2OS — CID 78895211

IUPAC2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(NCc2sccc2C)CC1
InChIInChI=1S/C17H28N2OS/c1-4-14(5-2)17(20)19-9-6-15(7-10-19)18-12-16-13(3)8-11-21-16/h8,11,14-15,18H,4-7,9-10,12H2,1-3H3
InChIKeyGNWJZCCOPCPWAE-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.57
Rot. Bonds6

About 2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one

2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one (PubChem CID 78895211) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one
PubChem CID78895211
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(NCc2sccc2C)CC1
InChIInChI=1S/C17H28N2OS/c1-4-14(5-2)17(20)19-9-6-15(7-10-19)18-12-16-13(3)8-11-21-16/h8,11,14-15,18H,4-7,9-10,12H2,1-3H3
InChIKeyGNWJZCCOPCPWAE-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(3-methylthiophen-2-yl)methylamino]pyrrolidin-1-yl]ethanone
CID 115697955
2-methoxy-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]ethanone
CID 43747569
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485
1-[4-[(3-aminothiophen-2-yl)methylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 66387768
4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride
CID 47052603
N-[(3-methylthiophen-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696483
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 81483119
N-[2-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]thiophen-3-yl]acetamide
CID 66387368
1-[4-[[2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrol-3-yl]methylamino]piperidin-1-yl]-2-ethylbutan-1-one
CID 47052606
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
CID 108566141
1-benzyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820100
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 132968728

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one (CID 78895211) is 2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCC(NCc2sccc2C)CC1.
What is the InChIKey of 2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one?
The InChIKey is GNWJZCCOPCPWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-4-14(5-2)17(20)19-9-6-15(7-10-19)18-12-16-13(3)8-11-21-16/h8,11,14-15,18H,4-7,9-10,12H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one?
2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one has a molecular weight of 308.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[(3-methylthiophen-2-yl)methylamino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 78895211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).