3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide

C14H21BrN4 — CID 82799753

IUPAC3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C2CCCN(C)C2)c(Br)c1
InChIInChI=1S/C14H21BrN4/c1-18-7-3-4-11(9-18)19(2)13-6-5-10(14(16)17)8-12(13)15/h5-6,8,11H,3-4,7,9H2,1-2H3,(H3,16,17)
InChIKeyUHVHDCOXOUJKQL-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.26
Rot. Bonds3

About 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide

3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide (PubChem CID 82799753) has the molecular formula C14H21BrN4 and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
PubChem CID82799753
Molecular FormulaC14H21BrN4
Molecular Weight325.25 g/mol
Exact Mass324.09
IUPAC Name3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C2CCCN(C)C2)c(Br)c1
InChIInChI=1S/C14H21BrN4/c1-18-7-3-4-11(9-18)19(2)13-6-5-10(14(16)17)8-12(13)15/h5-6,8,11H,3-4,7,9H2,1-2H3,(H3,16,17)
InChIKeyUHVHDCOXOUJKQL-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 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide (CID 82799753) is 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)C2CCCN(C)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide?
The InChIKey is UHVHDCOXOUJKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4/c1-18-7-3-4-11(9-18)19(2)13-6-5-10(14(16)17)8-12(13)15/h5-6,8,11H,3-4,7,9H2,1-2H3,(H3,16,17).
What are the key properties of 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide?
3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]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 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 82799753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).