4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one

C20H29N3O3 — CID 56890743

IUPAC4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCC2)c(C)c1C
InChIInChI=1S/C20H29N3O3/c1-14-15(2)18(26-3)7-6-16(14)13-23-11-8-21-20(25)17(23)12-19(24)22-9-4-5-10-22/h6-7,17H,4-5,8-13H2,1-3H3,(H,21,25)
InChIKeyXPOBRIFEOIVHLN-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.62
Rot. Bonds5

About 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one

4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one (PubChem CID 56890743) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
PubChem CID56890743
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCC2)c(C)c1C
InChIInChI=1S/C20H29N3O3/c1-14-15(2)18(26-3)7-6-16(14)13-23-11-8-21-20(25)17(23)12-19(24)22-9-4-5-10-22/h6-7,17H,4-5,8-13H2,1-3H3,(H,21,25)
InChIKeyXPOBRIFEOIVHLN-UHFFFAOYSA-N
XLogP1.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Pyrrolidineacetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)-2-oxo-
CID 3071633
(S)-2-Amino-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-YL)-1-(isoindolin-2-YL)butane-1,4-dione
CID 23646033
inhibitor 23 [PMID: 29614224]
CID 133081968
(S)-2-amino-N-(4-(3,5-dimethylphenoxy)-3-methylbenzyl)propanamide
CID 121231417
2-(S)-Amino-4-(4-methoxy-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11255193
N-(4-methoxybenzyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide
CID 2215150
1-Cyclohexyl-3-((3,4-dimethoxyphenethyl)amino)pyrrolidine-2,5-dione
CID 2972070
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)pyrrolidin-2-one
CID 11484758
(S)-1-[(S)-2-Amino-4-(1-tert-butyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-butyryl]-pyrrolidine-2-carbonitrile
CID 24784915
(S)-1-[(S)-2-Amino-4-(1-tert-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-butyryl]-pyrrolidine-2-carbonitrile
CID 24784916
(S)-1-[(S)-2-Amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-butyryl]-pyrrolidine-2-carbonitrile
CID 24794725
(S)-1-((S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-2-carbonitrile
CID 44396153

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one?
The IUPAC name of 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one (CID 56890743) is 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one.
What is the SMILES notation for 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one?
The canonical SMILES for 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one is COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCC2)c(C)c1C.
What is the InChIKey of 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one?
The InChIKey is XPOBRIFEOIVHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14-15(2)18(26-3)7-6-16(14)13-23-11-8-21-20(25)17(23)12-19(24)22-9-4-5-10-22/h6-7,17H,4-5,8-13H2,1-3H3,(H,21,25).
What are the key properties of 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one?
4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one has a molecular weight of 359.47 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one is sourced from PubChem (CID 56890743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).