5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

C19H20N4O3 — CID 3765486

IUPAC5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)CCC2n2nnc3ccccc32)cc1OC
InChIInChI=1S/C19H20N4O3/c1-25-16-8-7-13(11-17(16)26-2)12-22-18(9-10-19(22)24)23-15-6-4-3-5-14(15)20-21-23/h3-8,11,18H,9-10,12H2,1-2H3
InChIKeyWFUFUOHKVGXMQE-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.77
Rot. Bonds5

About 5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 3765486) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID3765486
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)CCC2n2nnc3ccccc32)cc1OC
InChIInChI=1S/C19H20N4O3/c1-25-16-8-7-13(11-17(16)26-2)12-22-18(9-10-19(22)24)23-15-6-4-3-5-14(15)20-21-23/h3-8,11,18H,9-10,12H2,1-2H3
InChIKeyWFUFUOHKVGXMQE-UHFFFAOYSA-N
XLogP2.77
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 646800
N-(1,3-benzodioxol-5-ylmethyl)-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
CID 893729
(3,4-Dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]methanone
CID 1469822
1-[(6-Methyl-1,3-benzodioxol-5-yl)methyl]benzotriazole
CID 11587066
1-(1H-benzotriazol-1-ylmethyl)-5-ethyl-6-(3,5-dimethylphenoxy)-2,4-pyrimidinedione
CID 15957812
1-(Benzotriazol-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-isopropyl-pyrimidine-2,4-dione
CID 15957813
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(3,4-dimethoxybenzylidene)propanohydrazide
CID 6869912
3(1H-1,2,3-Benzotriazol-1-YL)N'-(1-(3,4-dimethoxy-PH)ethylidene)propanohydrazide
CID 7108591
1-(Benzotriazol-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 4419804
1-[2-[(3,4-Dimethoxyphenyl)methylamino]benzimidazol-1-yl]butan-1-one
CID 166172559
(Z)-3-(1H-benzo[d][1,2,3]triazol-1-yl)-N'-(1-(3,4-dimethoxyphenyl)ethylidene)propanehydrazide
CID 6105786
(2S)-2-(benzotriazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 27403354

Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (CID 3765486) is 5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CN2C(=O)CCC2n2nnc3ccccc32)cc1OC.
What is the InChIKey of 5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is WFUFUOHKVGXMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-16-8-7-13(11-17(16)26-2)12-22-18(9-10-19(22)24)23-15-6-4-3-5-14(15)20-21-23/h3-8,11,18H,9-10,12H2,1-2H3.
What are the key properties of 5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 352.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-1-yl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 3765486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).