2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone

C18H25N3O2 — CID 119763352

IUPAC2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)C2CCNC2)CC1
InChIInChI=1S/C18H25N3O2/c1-14-4-2-3-5-15(14)12-17(22)20-8-10-21(11-9-20)18(23)16-6-7-19-13-16/h2-5,16,19H,6-13H2,1H3
InChIKeyZGGUSAIRYYYDRT-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.82
Rot. Bonds3

About 2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone

2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 119763352) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID119763352
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1CC(=O)N1CCN(C(=O)C2CCNC2)CC1
InChIInChI=1S/C18H25N3O2/c1-14-4-2-3-5-15(14)12-17(22)20-8-10-21(11-9-20)18(23)16-6-7-19-13-16/h2-5,16,19H,6-13H2,1H3
InChIKeyZGGUSAIRYYYDRT-UHFFFAOYSA-N
XLogP0.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119311728
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119311727
2-(4-methylphenyl)-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]ethanone
CID 119314469
1-(4-cyclopentylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 110708909
3-methyl-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]butan-1-one
CID 63005991
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 51942632
1-(4-cyclohexylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 17145729
3-cyclopentyl-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 134021008
(4-methylpiperazin-1-yl)-[(3R)-pyrrolidin-3-yl]methanone
CID 94915356
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(S)-(2-methylphenyl)methylsulfinyl]ethanone
CID 95318677

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone (CID 119763352) is 2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone is Cc1ccccc1CC(=O)N1CCN(C(=O)C2CCNC2)CC1.
What is the InChIKey of 2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is ZGGUSAIRYYYDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-14-4-2-3-5-15(14)12-17(22)20-8-10-21(11-9-20)18(23)16-6-7-19-13-16/h2-5,16,19H,6-13H2,1H3.
What are the key properties of 2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone?
2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 315.42 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 119763352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).