2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide

C16H19N3O4 — CID 4270974

IUPAC2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C16H19N3O4/c1-2-23-12-7-5-11(6-8-12)17-14(20)10-19-15(21)13-4-3-9-18(13)16(19)22/h5-8,13H,2-4,9-10H2,1H3,(H,17,20)
InChIKeyRXACAGTWPFPNKS-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.45
Rot. Bonds5

About 2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide

2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide (PubChem CID 4270974) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide
PubChem CID4270974
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C16H19N3O4/c1-2-23-12-7-5-11(6-8-12)17-14(20)10-19-15(21)13-4-3-9-18(13)16(19)22/h5-8,13H,2-4,9-10H2,1H3,(H,17,20)
InChIKeyRXACAGTWPFPNKS-UHFFFAOYSA-N
XLogP1.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide (CID 4270974) is 2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)C3CCCN3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide?
The InChIKey is RXACAGTWPFPNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-23-12-7-5-11(6-8-12)17-14(20)10-19-15(21)13-4-3-9-18(13)16(19)22/h5-8,13H,2-4,9-10H2,1H3,(H,17,20).
What are the key properties of 2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide?
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide has a molecular weight of 317.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 4270974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).