1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone

C18H27N3O — CID 71173381

IUPAC1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1ccc(C)c(N2CCN(C(=O)CN3CCCC3)CC2)c1
InChIInChI=1S/C18H27N3O/c1-15-5-6-16(2)17(13-15)20-9-11-21(12-10-20)18(22)14-19-7-3-4-8-19/h5-6,13H,3-4,7-12,14H2,1-2H3
InChIKeyVVUUQJKMKNVYGE-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.05
Rot. Bonds3

About 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone

1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 71173381) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID71173381
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1ccc(C)c(N2CCN(C(=O)CN3CCCC3)CC2)c1
InChIInChI=1S/C18H27N3O/c1-15-5-6-16(2)17(13-15)20-9-11-21(12-10-20)18(22)14-19-7-3-4-8-19/h5-6,13H,3-4,7-12,14H2,1-2H3
InChIKeyVVUUQJKMKNVYGE-UHFFFAOYSA-N
XLogP2.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57442534
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N,N-diethylacetamide
CID 1439313
2-[4-(6-methylquinolin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 133467687
2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone
CID 4206419
N-butan-2-yl-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113104332
4-(2,5-dimethylphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104070
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(3-hydroxyphenoxy)ethanone
CID 4741117
4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111533
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone (CID 71173381) is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone is Cc1ccc(C)c(N2CCN(C(=O)CN3CCCC3)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is VVUUQJKMKNVYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15-5-6-16(2)17(13-15)20-9-11-21(12-10-20)18(22)14-19-7-3-4-8-19/h5-6,13H,3-4,7-12,14H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 301.43 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 71173381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).