3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea

C9H18N4O — CID 83112523

IUPAC3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea
SMILES[H]/N=C1\CCCN1CCNC(=O)N(C)C
InChIInChI=1S/C9H18N4O/c1-12(2)9(14)11-5-7-13-6-3-4-8(13)10/h10H,3-7H2,1-2H3,(H,11,14)/b10-8+
InChIKeyUOTJONCHNWROES-CSKARUKUSA-N
MW198.27 g/mol
LogP0.33
Rot. Bonds3

About 3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea

3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea (PubChem CID 83112523) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea
PubChem CID83112523
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea
SMILES[H]/N=C1\CCCN1CCNC(=O)N(C)C
InChIInChI=1S/C9H18N4O/c1-12(2)9(14)11-5-7-13-6-3-4-8(13)10/h10H,3-7H2,1-2H3,(H,11,14)/b10-8+
InChIKeyUOTJONCHNWROES-CSKARUKUSA-N
XLogP0.33
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea (CID 83112523) is 3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea is [H]/N=C1\CCCN1CCNC(=O)N(C)C.
What is the InChIKey of 3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea?
The InChIKey is UOTJONCHNWROES-CSKARUKUSA-N. The full InChI is InChI=1S/C9H18N4O/c1-12(2)9(14)11-5-7-13-6-3-4-8(13)10/h10H,3-7H2,1-2H3,(H,11,14)/b10-8+.
What are the key properties of 3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea?
3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea has a molecular weight of 198.27 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-iminopyrrolidin-1-yl)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83112523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).