3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide

C14H20BrN3O — CID 82798680

IUPAC3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCC(OCC)C2)c(Br)c1
InChIInChI=1S/C14H20BrN3O/c1-2-19-11-4-3-7-18(9-11)13-6-5-10(14(16)17)8-12(13)15/h5-6,8,11H,2-4,7,9H2,1H3,(H3,16,17)
InChIKeyGPJUZAPTCIEEES-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.74
Rot. Bonds4

About 3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide

3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide (PubChem CID 82798680) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide
PubChem CID82798680
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCC(OCC)C2)c(Br)c1
InChIInChI=1S/C14H20BrN3O/c1-2-19-11-4-3-7-18(9-11)13-6-5-10(14(16)17)8-12(13)15/h5-6,8,11H,2-4,7,9H2,1H3,(H3,16,17)
InChIKeyGPJUZAPTCIEEES-UHFFFAOYSA-N
XLogP2.74
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.74
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-(3-ethoxypiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide (CID 82798680) is 3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCC(OCC)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide?
The InChIKey is GPJUZAPTCIEEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-2-19-11-4-3-7-18(9-11)13-6-5-10(14(16)17)8-12(13)15/h5-6,8,11H,2-4,7,9H2,1H3,(H3,16,17).
What are the key properties of 3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide?
3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide has a molecular weight of 326.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 82798680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).