1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one

C20H26N2OS — CID 78769597

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCCc3cccs3)CC2)c1C
InChIInChI=1S/C20H26N2OS/c1-16-6-3-9-19(17(16)2)21-11-13-22(14-12-21)20(23)10-4-7-18-8-5-15-24-18/h3,5-6,8-9,15H,4,7,10-14H2,1-2H3
InChIKeyNPIYOJQPHDODQN-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.04
Rot. Bonds5

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 78769597) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID78769597
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCCc3cccs3)CC2)c1C
InChIInChI=1S/C20H26N2OS/c1-16-6-3-9-19(17(16)2)21-11-13-22(14-12-21)20(23)10-4-7-18-8-5-15-24-18/h3,5-6,8-9,15H,4,7,10-14H2,1-2H3
InChIKeyNPIYOJQPHDODQN-UHFFFAOYSA-N
XLogP4.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 27825004
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 110388329
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028686
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
ethyl 4-(5-thiophen-2-ylpentanoyl)piperazine-1-carboxylate
CID 110297724
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
CID 9271204
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134017459
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110688452
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95325652

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 78769597) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one is Cc1cccc(N2CCN(C(=O)CCCc3cccs3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is NPIYOJQPHDODQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-16-6-3-9-19(17(16)2)21-11-13-22(14-12-21)20(23)10-4-7-18-8-5-15-24-18/h3,5-6,8-9,15H,4,7,10-14H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 342.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 78769597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).