1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride

C18H29ClN2O2S — CID 119645963

IUPAC1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
SMILESCCNCC1CCN(C(=O)CCC(=O)c2cc(C)sc2C)CC1.Cl
InChIInChI=1S/C18H28N2O2S.ClH/c1-4-19-12-15-7-9-20(10-8-15)18(22)6-5-17(21)16-11-13(2)23-14(16)3;/h11,15,19H,4-10,12H2,1-3H3;1H
InChIKeyDNZGASFNCGOLTK-UHFFFAOYSA-N
MW372.96 g/mol
LogP3.60
Rot. Bonds7

About 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride

1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride (PubChem CID 119645963) has the molecular formula C18H29ClN2O2S and a molecular weight of 372.96 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
PubChem CID119645963
Molecular FormulaC18H29ClN2O2S
Molecular Weight372.96 g/mol
Exact Mass372.16
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
SMILESCCNCC1CCN(C(=O)CCC(=O)c2cc(C)sc2C)CC1.Cl
InChIInChI=1S/C18H28N2O2S.ClH/c1-4-19-12-15-7-9-20(10-8-15)18(22)6-5-17(21)16-11-13(2)23-14(16)3;/h11,15,19H,4-10,12H2,1-3H3;1H
InChIKeyDNZGASFNCGOLTK-UHFFFAOYSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.96
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid
CID 120684696
1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione
CID 60590572
4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119648458
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119646425
1-(4-cyclopentylpiperazin-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 134020740
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 55747786
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-methylpentan-1-one;hydrochloride
CID 119646474
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 119644081
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119647608

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride (CID 119645963) is 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride is CCNCC1CCN(C(=O)CCC(=O)c2cc(C)sc2C)CC1.Cl.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride?
The InChIKey is DNZGASFNCGOLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.ClH/c1-4-19-12-15-7-9-20(10-8-15)18(22)6-5-17(21)16-11-13(2)23-14(16)3;/h11,15,19H,4-10,12H2,1-3H3;1H.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride?
1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride has a molecular weight of 372.96 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-4-[4-(ethylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119645963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).