2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C20H25N3O3 — CID 11566574

IUPAC2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1C/C=C/CNCC1CCc2ccccc2O1
InChIInChI=1S/C20H25N3O3/c24-19-17-7-5-13-22(17)20(25)23(19)12-4-3-11-21-14-16-10-9-15-6-1-2-8-18(15)26-16/h1-4,6,8,16-17,21H,5,7,9-14H2/b4-3+
InChIKeyFNEMVYPMPMFGAB-ONEGZZNKSA-N
MW355.44 g/mol
LogP1.95
Rot. Bonds6

About 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 11566574) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID11566574
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1C/C=C/CNCC1CCc2ccccc2O1
InChIInChI=1S/C20H25N3O3/c24-19-17-7-5-13-22(17)20(25)23(19)12-4-3-11-21-14-16-10-9-15-6-1-2-8-18(15)26-16/h1-4,6,8,16-17,21H,5,7,9-14H2/b4-3+
InChIKeyFNEMVYPMPMFGAB-ONEGZZNKSA-N
XLogP1.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 11566574) is 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1C/C=C/CNCC1CCc2ccccc2O1.
What is the InChIKey of 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is FNEMVYPMPMFGAB-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-19-17-7-5-13-22(17)20(25)23(19)12-4-3-11-21-14-16-10-9-15-6-1-2-8-18(15)26-16/h1-4,6,8,16-17,21H,5,7,9-14H2/b4-3+.
What are the key properties of 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 355.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 11566574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).