(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione

C16H19N3O4 — CID 751973

IUPAC(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)NC1=O
InChIInChI=1S/C16H19N3O4/c1-22-13-9-12(19-5-3-4-6-19)14(23-2)8-10(13)7-11-15(20)18-16(21)17-11/h7-9H,3-6H2,1-2H3,(H2,17,18,20,21)/b11-7+
InChIKeyKXAGAFWODPZSHZ-YRNVUSSQSA-N
MW317.35 g/mol
LogP1.48
Rot. Bonds4

About (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione

(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 751973) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
PubChem CID751973
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)NC1=O
InChIInChI=1S/C16H19N3O4/c1-22-13-9-12(19-5-3-4-6-19)14(23-2)8-10(13)7-11-15(20)18-16(21)17-11/h7-9H,3-6H2,1-2H3,(H2,17,18,20,21)/b11-7+
InChIKeyKXAGAFWODPZSHZ-YRNVUSSQSA-N
XLogP1.48
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione (CID 751973) is (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione is COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)NC1=O.
What is the InChIKey of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione?
The InChIKey is KXAGAFWODPZSHZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-22-13-9-12(19-5-3-4-6-19)14(23-2)8-10(13)7-11-15(20)18-16(21)17-11/h7-9H,3-6H2,1-2H3,(H2,17,18,20,21)/b11-7+.
What are the key properties of (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione?
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 317.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 751973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).