[(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C17H23N3O — CID 125443903

IUPAC[(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)[C@H]3C=CCN3)CC2)c1C
InChIInChI=1S/C17H23N3O/c1-13-5-3-7-16(14(13)2)19-9-11-20(12-10-19)17(21)15-6-4-8-18-15/h3-7,15,18H,8-12H2,1-2H3/t15-/m1/s1
InChIKeyQABMGZJSRQMLSJ-OAHLLOKOSA-N
MW285.39 g/mol
LogP1.48
Rot. Bonds2

About [(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 125443903) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is [(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID125443903
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name[(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)[C@H]3C=CCN3)CC2)c1C
InChIInChI=1S/C17H23N3O/c1-13-5-3-7-16(14(13)2)19-9-11-20(12-10-19)17(21)15-6-4-8-18-15/h3-7,15,18H,8-12H2,1-2H3/t15-/m1/s1
InChIKeyQABMGZJSRQMLSJ-OAHLLOKOSA-N
XLogP1.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93266197
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone
CID 110854393
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
2-bicyclo[2.2.1]heptanyl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 3117541
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 125443903) is [(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)[C@H]3C=CCN3)CC2)c1C.
What is the InChIKey of [(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is QABMGZJSRQMLSJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-5-3-7-16(14(13)2)19-9-11-20(12-10-19)17(21)15-6-4-8-18-15/h3-7,15,18H,8-12H2,1-2H3/t15-/m1/s1.
What are the key properties of [(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 285.39 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,5-dihydro-1H-pyrrol-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 125443903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).