3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one

C21H23N3O2 — CID 123136288

IUPAC3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one
SMILES[H]/N=C/C(/C=N/[H])c1ccc(N2CCC(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H23N3O2/c1-26-20-12-18(7-8-19(20)17(13-22)14-23)24-10-9-16(21(24)25)11-15-5-3-2-4-6-15/h2-8,12-14,16-17,22-23H,9-11H2,1H3/b22-13+,23-14+
InChIKeyFCDUSHGKOBPRHP-MSKUYSOUSA-N
MW349.43 g/mol
LogP3.67
Rot. Bonds7

About 3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one

3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one (PubChem CID 123136288) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one
PubChem CID123136288
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one
SMILES[H]/N=C/C(/C=N/[H])c1ccc(N2CCC(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H23N3O2/c1-26-20-12-18(7-8-19(20)17(13-22)14-23)24-10-9-16(21(24)25)11-15-5-3-2-4-6-15/h2-8,12-14,16-17,22-23H,9-11H2,1H3/b22-13+,23-14+
InChIKeyFCDUSHGKOBPRHP-MSKUYSOUSA-N
XLogP3.67
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one (CID 123136288) is 3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one is [H]/N=C/C(/C=N/[H])c1ccc(N2CCC(Cc3ccccc3)C2=O)cc1OC.
What is the InChIKey of 3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is FCDUSHGKOBPRHP-MSKUYSOUSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-26-20-12-18(7-8-19(20)17(13-22)14-23)24-10-9-16(21(24)25)11-15-5-3-2-4-6-15/h2-8,12-14,16-17,22-23H,9-11H2,1H3/b22-13+,23-14+.
What are the key properties of 3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one?
3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 349.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-(1,3-diiminopropan-2-yl)-3-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 123136288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).