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

C18H25N3O2 — CID 119314457

IUPAC2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1
InChIInChI=1S/C18H25N3O2/c1-14-4-6-15(7-5-14)13-17(22)20-9-11-21(12-10-20)18(23)16-3-2-8-19-16/h4-7,16,19H,2-3,8-13H2,1H3
InChIKeyXMPKEFLYVZUPNM-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.96
Rot. Bonds3

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

2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 119314457) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID119314457
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1
InChIInChI=1S/C18H25N3O2/c1-14-4-6-15(7-5-14)13-17(22)20-9-11-21(12-10-20)18(23)16-3-2-8-19-16/h4-7,16,19H,2-3,8-13H2,1H3
InChIKeyXMPKEFLYVZUPNM-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]ethanone
CID 119314469
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
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119275906
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265303
2-(4-methylphenyl)-1-(2-pyrrolidin-2-ylpyrrolidin-1-yl)ethanone
CID 62274232
(3R)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]pyrrolidin-2-one
CID 97070329
1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63397980
2-methoxy-1-[4-[(2R)-pyrrolidine-2-carbonyl]piperazin-1-yl]ethanone
CID 113263934
2-(2-fluorophenyl)-1-[4-(piperidine-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119306855
3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119306810
4-methyl-N-[2-[4-[(2R)-piperidine-2-carbonyl]piperazin-1-yl]ethyl]benzenesulfonamide;dihydrochloride
CID 119882025

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone (CID 119314457) is 2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone is Cc1ccc(CC(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is XMPKEFLYVZUPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-14-4-6-15(7-5-14)13-17(22)20-9-11-21(12-10-20)18(23)16-3-2-8-19-16/h4-7,16,19H,2-3,8-13H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone?
2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 315.42 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 119314457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).