1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one

C21H33N3O2 — CID 110659186

IUPAC1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(CC(=O)c2cc(C)n(C3CCCC3)c2C)CC1
InChIInChI=1S/C21H33N3O2/c1-4-7-21(26)23-12-10-22(11-13-23)15-20(25)19-14-16(2)24(17(19)3)18-8-5-6-9-18/h14,18H,4-13,15H2,1-3H3
InChIKeyMESCDLOKMNUMCL-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.35
Rot. Bonds6

About 1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one

1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one (PubChem CID 110659186) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one
PubChem CID110659186
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(CC(=O)c2cc(C)n(C3CCCC3)c2C)CC1
InChIInChI=1S/C21H33N3O2/c1-4-7-21(26)23-12-10-22(11-13-23)15-20(25)19-14-16(2)24(17(19)3)18-8-5-6-9-18/h14,18H,4-13,15H2,1-3H3
InChIKeyMESCDLOKMNUMCL-UHFFFAOYSA-N
XLogP3.35
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110659195
4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 110659262
4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110659261
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110659279
2-(4-benzoylpiperazin-1-yl)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110659197
1-[4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110659082
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 110659214
N-(3-chlorophenyl)-4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 110659237
benzyl 4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110659115
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 110654615
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110659286
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 110659089

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one (CID 110659186) is 1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(CC(=O)c2cc(C)n(C3CCCC3)c2C)CC1.
What is the InChIKey of 1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
The InChIKey is MESCDLOKMNUMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-4-7-21(26)23-12-10-22(11-13-23)15-20(25)19-14-16(2)24(17(19)3)18-8-5-6-9-18/h14,18H,4-13,15H2,1-3H3.
What are the key properties of 1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one has a molecular weight of 359.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110659186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).