1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride

C21H31ClN4O2 — CID 120995208

IUPAC1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride
SMILESCCc1ccc(N2CC(C(=O)N3CCC(N4CCNCC4)C3)CC2=O)cc1.Cl
InChIInChI=1S/C21H30N4O2.ClH/c1-2-16-3-5-18(6-4-16)25-14-17(13-20(25)26)21(27)24-10-7-19(15-24)23-11-8-22-9-12-23;/h3-6,17,19,22H,2,7-15H2,1H3;1H
InChIKeyHIMJAMNDCQWGDR-UHFFFAOYSA-N
MW406.96 g/mol
LogP1.53
Rot. Bonds4

About 1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride

1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120995208) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride
PubChem CID120995208
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC Name1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride
SMILESCCc1ccc(N2CC(C(=O)N3CCC(N4CCNCC4)C3)CC2=O)cc1.Cl
InChIInChI=1S/C21H30N4O2.ClH/c1-2-16-3-5-18(6-4-16)25-14-17(13-20(25)26)21(27)24-10-7-19(15-24)23-11-8-22-9-12-23;/h3-6,17,19,22H,2,7-15H2,1H3;1H
InChIKeyHIMJAMNDCQWGDR-UHFFFAOYSA-N
XLogP1.53
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(piperazine-1-carbonyl)-1-(4-propylphenyl)pyrrolidin-2-one;hydrochloride
CID 119402263
1-(4-ethylphenyl)-4-(2-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 119471488
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119518509
1-(4-ethylphenyl)-4-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119544467
1-benzyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 120997845
1-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 45340293
(4R)-1-(4-ethylphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9389112
1-(2-methoxy-5-methylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride
CID 120995428
4-(1,4-diazepane-1-carbonyl)-1-(4-propylphenyl)pyrrolidin-2-one
CID 119416770
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119594440
(4R)-1-(4-ethylphenyl)-4-[(2S)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9389079
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride (CID 120995208) is 1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride is CCc1ccc(N2CC(C(=O)N3CCC(N4CCNCC4)C3)CC2=O)cc1.Cl.
What is the InChIKey of 1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is HIMJAMNDCQWGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.ClH/c1-2-16-3-5-18(6-4-16)25-14-17(13-20(25)26)21(27)24-10-7-19(15-24)23-11-8-22-9-12-23;/h3-6,17,19,22H,2,7-15H2,1H3;1H.
What are the key properties of 1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride?
1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120995208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).