bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline

C20H21NO5 — CID 161106930

IUPACbis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline
SMILESC=CC[C@@H](Nc1ccccc1)C12C=CC(O1)C(C)=C2C.O=C=O.O=C=O
InChIInChI=1S/C18H21NO.2CO2/c1-4-8-17(19-15-9-6-5-7-10-15)18-12-11-16(20-18)13(2)14(18)3;2*2-1-3/h4-7,9-12,16-17,19H,1,8H2,2-3H3;;/t16?,17-,18?;;/m1../s1
InChIKeyUJEDODUDWVRSFZ-JEFXZJGWSA-N
MW355.39 g/mol
LogP2.92
Rot. Bonds5

About bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline

bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline (PubChem CID 161106930) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline.

Molecular Properties

Compound Namebis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline
PubChem CID161106930
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namebis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline
SMILESC=CC[C@@H](Nc1ccccc1)C12C=CC(O1)C(C)=C2C.O=C=O.O=C=O
InChIInChI=1S/C18H21NO.2CO2/c1-4-8-17(19-15-9-6-5-7-10-15)18-12-11-16(20-18)13(2)14(18)3;2*2-1-3/h4-7,9-12,16-17,19H,1,8H2,2-3H3;;/t16?,17-,18?;;/m1../s1
InChIKeyUJEDODUDWVRSFZ-JEFXZJGWSA-N
XLogP2.92
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline?
The IUPAC name of bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline (CID 161106930) is bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline.
What is the SMILES notation for bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline?
The canonical SMILES for bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline is C=CC[C@@H](Nc1ccccc1)C12C=CC(O1)C(C)=C2C.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline?
The InChIKey is UJEDODUDWVRSFZ-JEFXZJGWSA-N. The full InChI is InChI=1S/C18H21NO.2CO2/c1-4-8-17(19-15-9-6-5-7-10-15)18-12-11-16(20-18)13(2)14(18)3;2*2-1-3/h4-7,9-12,16-17,19H,1,8H2,2-3H3;;/t16?,17-,18?;;/m1../s1.
What are the key properties of bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline?
bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline has a molecular weight of 355.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline is sourced from PubChem (CID 161106930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).