3-imidazol-1-ylbutanimidamide

C7H12N4 — CID 60914699

IUPAC3-imidazol-1-ylbutanimidamide
SMILES[H]/N=C(\N)CC(C)n1ccnc1
InChIInChI=1S/C7H12N4/c1-6(4-7(8)9)11-3-2-10-5-11/h2-3,5-6H,4H2,1H3,(H3,8,9)
InChIKeyANRUWEAPXXOXTB-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.77
Rot. Bonds3

About 3-imidazol-1-ylbutanimidamide

3-imidazol-1-ylbutanimidamide (PubChem CID 60914699) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-imidazol-1-ylbutanimidamide.

Molecular Properties

Compound Name3-imidazol-1-ylbutanimidamide
PubChem CID60914699
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name3-imidazol-1-ylbutanimidamide
SMILES[H]/N=C(\N)CC(C)n1ccnc1
InChIInChI=1S/C7H12N4/c1-6(4-7(8)9)11-3-2-10-5-11/h2-3,5-6H,4H2,1H3,(H3,8,9)
InChIKeyANRUWEAPXXOXTB-UHFFFAOYSA-N
XLogP0.77
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylbutanimidamide?
The IUPAC name of 3-imidazol-1-ylbutanimidamide (CID 60914699) is 3-imidazol-1-ylbutanimidamide.
What is the SMILES notation for 3-imidazol-1-ylbutanimidamide?
The canonical SMILES for 3-imidazol-1-ylbutanimidamide is [H]/N=C(\N)CC(C)n1ccnc1.
What is the InChIKey of 3-imidazol-1-ylbutanimidamide?
The InChIKey is ANRUWEAPXXOXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c1-6(4-7(8)9)11-3-2-10-5-11/h2-3,5-6H,4H2,1H3,(H3,8,9).
What are the key properties of 3-imidazol-1-ylbutanimidamide?
3-imidazol-1-ylbutanimidamide has a molecular weight of 152.20 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylbutanimidamide is sourced from PubChem (CID 60914699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).