4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one

C18H30N2OS — CID 119648458

IUPAC4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCCNCC1CCN(C(=O)CCCc2cc(C)sc2C)CC1
InChIInChI=1S/C18H30N2OS/c1-4-19-13-16-8-10-20(11-9-16)18(21)7-5-6-17-12-14(2)22-15(17)3/h12,16,19H,4-11,13H2,1-3H3
InChIKeyCJLWORWAYQAGFG-UHFFFAOYSA-N
MW322.52 g/mol
LogP3.54
Rot. Bonds7

About 4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one

4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one (PubChem CID 119648458) has the molecular formula C18H30N2OS and a molecular weight of 322.52 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
PubChem CID119648458
Molecular FormulaC18H30N2OS
Molecular Weight322.52 g/mol
Exact Mass322.21
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCCNCC1CCN(C(=O)CCCc2cc(C)sc2C)CC1
InChIInChI=1S/C18H30N2OS/c1-4-19-13-16-8-10-20(11-9-16)18(21)7-5-6-17-12-14(2)22-15(17)3/h12,16,19H,4-11,13H2,1-3H3
InChIKeyCJLWORWAYQAGFG-UHFFFAOYSA-N
XLogP3.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119542487
1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119645963
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119647608
2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129008279
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 119645010
3-(2,4-dichlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647602
1-[4-(ethylaminomethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 119648376
4-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]piperidine-1-carboxamide
CID 71974007
3-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 119645145
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119644243
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 119644268
3-(2,5-difluorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647221

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one (CID 119648458) is 4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one is CCNCC1CCN(C(=O)CCCc2cc(C)sc2C)CC1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
The InChIKey is CJLWORWAYQAGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2OS/c1-4-19-13-16-8-10-20(11-9-16)18(21)7-5-6-17-12-14(2)22-15(17)3/h12,16,19H,4-11,13H2,1-3H3.
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one has a molecular weight of 322.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119648458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).