5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide

C14H21BrN4 — CID 114893045

IUPAC5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N1CCN(C)C(CC)C1
InChIInChI=1S/C14H21BrN4/c1-3-11-9-19(7-6-18(11)2)13-5-4-10(15)8-12(13)14(16)17/h4-5,8,11H,3,6-7,9H2,1-2H3,(H3,16,17)
InChIKeyYPTQZTFVVQFEIT-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.26
Rot. Bonds3

About 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide

5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide (PubChem CID 114893045) has the molecular formula C14H21BrN4 and a molecular weight of 325.25 g/mol. Its IUPAC name is 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
PubChem CID114893045
Molecular FormulaC14H21BrN4
Molecular Weight325.25 g/mol
Exact Mass324.09
IUPAC Name5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N1CCN(C)C(CC)C1
InChIInChI=1S/C14H21BrN4/c1-3-11-9-19(7-6-18(11)2)13-5-4-10(15)8-12(13)14(16)17/h4-5,8,11H,3,6-7,9H2,1-2H3,(H3,16,17)
InChIKeyYPTQZTFVVQFEIT-UHFFFAOYSA-N
XLogP2.26
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.26
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 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide?
The IUPAC name of 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide (CID 114893045) is 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1N1CCN(C)C(CC)C1.
What is the InChIKey of 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide?
The InChIKey is YPTQZTFVVQFEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4/c1-3-11-9-19(7-6-18(11)2)13-5-4-10(15)8-12(13)14(16)17/h4-5,8,11H,3,6-7,9H2,1-2H3,(H3,16,17).
What are the key properties of 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide?
5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide has a molecular weight of 325.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 114893045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).