3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C21H25NO4 — CID 18464420

IUPAC3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCC(Cc3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C21H25NO4/c1-24-18-12-16(13-19(25-2)20(18)26-3)14-22-10-9-17(21(22)23)11-15-7-5-4-6-8-15/h4-8,12-13,17H,9-11,14H2,1-3H3
InChIKeyDJQACYWXDZTCEP-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.30
Rot. Bonds7

About 3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 18464420) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID18464420
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CN2CCC(Cc3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C21H25NO4/c1-24-18-12-16(13-19(25-2)20(18)26-3)14-22-10-9-17(21(22)23)11-15-7-5-4-6-8-15/h4-8,12-13,17H,9-11,14H2,1-3H3
InChIKeyDJQACYWXDZTCEP-UHFFFAOYSA-N
XLogP3.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
(5S)-5-benzyl-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidine-2,4-dione
CID 10623254
3-benzyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741125
[(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate
CID 57106984
1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
CID 59305555
3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741259
(3S,8aS)-3-benzyl-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 16677876
3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one
CID 123136288
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 51337904
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
1-benzyl-4-[(3,4,5-trimethoxyphenyl)methoxy]piperidine
CID 13194422
1,4-dibenzyl-3,4-dihydro-2H-quinoline
CID 3249530

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 18464420) is 3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CN2CCC(Cc3ccccc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is DJQACYWXDZTCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-24-18-12-16(13-19(25-2)20(18)26-3)14-22-10-9-17(21(22)23)11-15-7-5-4-6-8-15/h4-8,12-13,17H,9-11,14H2,1-3H3.
What are the key properties of 3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?
3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 355.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 18464420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).