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

C15H22BrN3O — CID 82800266

IUPAC3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCC(OCCC)C2)c(Br)c1
InChIInChI=1S/C15H22BrN3O/c1-2-8-20-12-4-3-7-19(10-12)14-6-5-11(15(17)18)9-13(14)16/h5-6,9,12H,2-4,7-8,10H2,1H3,(H3,17,18)
InChIKeyYGSSQHCZNCZYBL-UHFFFAOYSA-N
MW340.27 g/mol
LogP3.13
Rot. Bonds5

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

3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide (PubChem CID 82800266) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
PubChem CID82800266
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCC(OCCC)C2)c(Br)c1
InChIInChI=1S/C15H22BrN3O/c1-2-8-20-12-4-3-7-19(10-12)14-6-5-11(15(17)18)9-13(14)16/h5-6,9,12H,2-4,7-8,10H2,1H3,(H3,17,18)
InChIKeyYGSSQHCZNCZYBL-UHFFFAOYSA-N
XLogP3.13
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.13
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-propoxypiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide (CID 82800266) is 3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCC(OCCC)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide?
The InChIKey is YGSSQHCZNCZYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-2-8-20-12-4-3-7-19(10-12)14-6-5-11(15(17)18)9-13(14)16/h5-6,9,12H,2-4,7-8,10H2,1H3,(H3,17,18).
What are the key properties of 3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide?
3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide has a molecular weight of 340.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 82800266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).