1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea

C₈H₁₇N₃O — CID 123219297

About 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea

1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea (PubChem CID 123219297) has the molecular formula C₈H₁₇N₃O and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea
• PubChem CID: 123219297
• Molecular Formula: C₈H₁₇N₃O
• Molecular Weight: 171.24 g/mol
• Exact Mass: 171.14
• IUPAC Name: 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea
• SMILES: CC(=NC(=O)NC(C)C)N(C)C
• InChI: InChI=1S/C8H17N3O/c1-6(2)9-8(12)10-7(3)11(4)5/h6H,1-5H3,(H,9,12)
• InChIKey: OOPOBINUJBXGCW-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	171.24
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea?

The IUPAC name of 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea (CID 123219297) is 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea.

What is the SMILES notation for 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea?

The canonical SMILES for 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea is CC(=NC(=O)NC(C)C)N(C)C.

What is the InChIKey of 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea?

The InChIKey is OOPOBINUJBXGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-6(2)9-8(12)10-7(3)11(4)5/h6H,1-5H3,(H,9,12).

What are the key properties of 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea?

1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea has a molecular weight of 171.24 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(dimethylamino)ethylidene]-3-propan-2-ylurea is sourced from PubChem (CID 123219297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123219297 — identifiers, structure, computed properties (public domain)

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