3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane

C19H28N2O4 — CID 142184625

IUPAC3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane
SMILESCC.COc1cc(CCN2C(=O)C3CCCC(N3)C2=O)cc(OC)c1
InChIInChI=1S/C17H22N2O4.C2H6/c1-22-12-8-11(9-13(10-12)23-2)6-7-19-16(20)14-4-3-5-15(18-14)17(19)21;1-2/h8-10,14-15,18H,3-7H2,1-2H3;1-2H3
InChIKeySTGYTIQVVQQMLC-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.15
Rot. Bonds5

About 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane

3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane (PubChem CID 142184625) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane
PubChem CID142184625
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane
SMILESCC.COc1cc(CCN2C(=O)C3CCCC(N3)C2=O)cc(OC)c1
InChIInChI=1S/C17H22N2O4.C2H6/c1-22-12-8-11(9-13(10-12)23-2)6-7-19-16(20)14-4-3-5-15(18-14)17(19)21;1-2/h8-10,14-15,18H,3-7H2,1-2H3;1-2H3
InChIKeySTGYTIQVVQQMLC-UHFFFAOYSA-N
XLogP2.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168687879
1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 73327139
2-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidine
CID 81148091
1-(2-bromoethyl)-3,5-dimethoxybenzene
CID 12560827
1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711550
cis-(1S,2R)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 125472183
1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 173174596
(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 75491171
2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3586267
(1S,5R)-3-(3,5-dimethoxyphenoxy)-9-azabicyclo[3.3.1]nonane
CID 58878565
1-cyclooctyl-3-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one;methane
CID 173174595

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane (CID 142184625) is 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane is CC.COc1cc(CCN2C(=O)C3CCCC(N3)C2=O)cc(OC)c1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane?
The InChIKey is STGYTIQVVQQMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4.C2H6/c1-22-12-8-11(9-13(10-12)23-2)6-7-19-16(20)14-4-3-5-15(18-14)17(19)21;1-2/h8-10,14-15,18H,3-7H2,1-2H3;1-2H3.
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane?
3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane has a molecular weight of 348.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethyl]-3,9-diazabicyclo[3.3.1]nonane-2,4-dione;ethane is sourced from PubChem (CID 142184625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).