5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one

C16H21N3O2 — CID 138388646

IUPAC5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CCC)C1c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H21N3O2/c1-4-8-19-12(14(17)18-15(19)20)11-7-5-6-10-9-16(2,3)21-13(10)11/h5-7,12H,4,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyMBGCPTYKHZYCFY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.85
Rot. Bonds3

About 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one

5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one (PubChem CID 138388646) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one.

Molecular Properties

Compound Name5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one
PubChem CID138388646
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CCC)C1c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H21N3O2/c1-4-8-19-12(14(17)18-15(19)20)11-7-5-6-10-9-16(2,3)21-13(10)11/h5-7,12H,4,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyMBGCPTYKHZYCFY-UHFFFAOYSA-N
XLogP2.85
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one?
The IUPAC name of 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one (CID 138388646) is 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one.
What is the SMILES notation for 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one?
The canonical SMILES for 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one is [H]/N=C1\NC(=O)N(CCC)C1c1cccc2c1OC(C)(C)C2.
What is the InChIKey of 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one?
The InChIKey is MBGCPTYKHZYCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-8-19-12(14(17)18-15(19)20)11-7-5-6-10-9-16(2,3)21-13(10)11/h5-7,12H,4,8-9H2,1-3H3,(H2,17,18,20).
What are the key properties of 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one?
5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-imino-1-propylimidazolidin-2-one is sourced from PubChem (CID 138388646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).