2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C15H19N3O4 — CID 168596967

IUPAC2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1c1ccc(NCC(O)CO)cc1
InChIInChI=1S/C15H19N3O4/c19-9-12(20)8-16-10-3-5-11(6-4-10)18-14(21)13-2-1-7-17(13)15(18)22/h3-6,12-13,16,19-20H,1-2,7-9H2
InChIKeyXEVQSQNTOYVGSQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.38
Rot. Bonds5

About 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 168596967) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID168596967
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1c1ccc(NCC(O)CO)cc1
InChIInChI=1S/C15H19N3O4/c19-9-12(20)8-16-10-3-5-11(6-4-10)18-14(21)13-2-1-7-17(13)15(18)22/h3-6,12-13,16,19-20H,1-2,7-9H2
InChIKeyXEVQSQNTOYVGSQ-UHFFFAOYSA-N
XLogP0.38
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione 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 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 168596967) is 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1c1ccc(NCC(O)CO)cc1.
What is the InChIKey of 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is XEVQSQNTOYVGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c19-9-12(20)8-16-10-3-5-11(6-4-10)18-14(21)13-2-1-7-17(13)15(18)22/h3-6,12-13,16,19-20H,1-2,7-9H2.
What are the key properties of 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 305.33 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 168596967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).