1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride

C16H24ClN3O3 — CID 21128885

IUPAC1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride
SMILESCc1ccccc1N1CC(C(=O)N2CCNCC2)CC1=O.Cl.O
InChIInChI=1S/C16H21N3O2.ClH.H2O/c1-12-4-2-3-5-14(12)19-11-13(10-15(19)20)16(21)18-8-6-17-7-9-18;;/h2-5,13,17H,6-11H2,1H3;1H;1H2
InChIKeyJWBWBOLZESCGHY-UHFFFAOYSA-N
MW341.84 g/mol
LogP0.38
Rot. Bonds2

About 1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride

1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride (PubChem CID 21128885) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride
PubChem CID21128885
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride
SMILESCc1ccccc1N1CC(C(=O)N2CCNCC2)CC1=O.Cl.O
InChIInChI=1S/C16H21N3O2.ClH.H2O/c1-12-4-2-3-5-14(12)19-11-13(10-15(19)20)16(21)18-8-6-17-7-9-18;;/h2-5,13,17H,6-11H2,1H3;1H;1H2
InChIKeyJWBWBOLZESCGHY-UHFFFAOYSA-N
XLogP0.38
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
1-(2-fluorophenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 42650970
(4S)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 7438163
(4R)-4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9351131
4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080756
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
1-(2-ethoxyphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119402096
(4R)-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 7438172
(4S)-1-(2-ethylphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9152431
(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9350947
(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
ethyl 1-[(3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9350886

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride?
The IUPAC name of 1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride (CID 21128885) is 1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride.
What is the SMILES notation for 1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride?
The canonical SMILES for 1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride is Cc1ccccc1N1CC(C(=O)N2CCNCC2)CC1=O.Cl.O.
What is the InChIKey of 1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride?
The InChIKey is JWBWBOLZESCGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH.H2O/c1-12-4-2-3-5-14(12)19-11-13(10-15(19)20)16(21)18-8-6-17-7-9-18;;/h2-5,13,17H,6-11H2,1H3;1H;1H2.
What are the key properties of 1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride?
1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride has a molecular weight of 341.84 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one;hydrate;hydrochloride is sourced from PubChem (CID 21128885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).