2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one

C20H21NO2 — CID 3145884

IUPAC2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(Cc3ccccc3)c(C)c12
InChIInChI=1S/C20H21NO2/c1-4-23-18-12-8-11-17(22)19-14(2)21(15(3)20(18)19)13-16-9-6-5-7-10-16/h5-12H,4,13H2,1-3H3
InChIKeyZAKGUTRIBHLYLU-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.07
Rot. Bonds4

About 2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one

2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one (PubChem CID 3145884) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one.

Molecular Properties

Compound Name2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one
PubChem CID3145884
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(Cc3ccccc3)c(C)c12
InChIInChI=1S/C20H21NO2/c1-4-23-18-12-8-11-17(22)19-14(2)21(15(3)20(18)19)13-16-9-6-5-7-10-16/h5-12H,4,13H2,1-3H3
InChIKeyZAKGUTRIBHLYLU-UHFFFAOYSA-N
XLogP4.07
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The IUPAC name of 2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one (CID 3145884) is 2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one.
What is the SMILES notation for 2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The canonical SMILES for 2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one is CCOc1cccc(=O)c2c(C)n(Cc3ccccc3)c(C)c12.
What is the InChIKey of 2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The InChIKey is ZAKGUTRIBHLYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-4-23-18-12-8-11-17(22)19-14(2)21(15(3)20(18)19)13-16-9-6-5-7-10-16/h5-12H,4,13H2,1-3H3.
What are the key properties of 2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one has a molecular weight of 307.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one is sourced from PubChem (CID 3145884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).