3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide

C13H18BrN3O — CID 82799029

IUPAC3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C13H18BrN3O/c1-17-6-4-10(5-7-17)18-12-3-2-9(13(15)16)8-11(12)14/h2-3,8,10H,4-7H2,1H3,(H3,15,16)
InChIKeyJSYPJFSPYNNKJC-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.21
Rot. Bonds3

About 3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide

3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide (PubChem CID 82799029) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
PubChem CID82799029
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C13H18BrN3O/c1-17-6-4-10(5-7-17)18-12-3-2-9(13(15)16)8-11(12)14/h2-3,8,10H,4-7H2,1H3,(H3,15,16)
InChIKeyJSYPJFSPYNNKJC-UHFFFAOYSA-N
XLogP2.21
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.21
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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Related Compounds

3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide
CID 114341188
3-bromo-4-(oxolan-3-yloxy)benzenecarboximidamide
CID 82798806
2-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 107279600
2-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide;hydrochloride
CID 82240674
3-bromo-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 82799228
3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 82799753
3-bromo-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzenecarboximidamide
CID 106597271
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 55154725
4-[(E)-(1-methylpiperidin-4-yl)oxyiminomethyl]benzenecarboximidamide
CID 46897865
3-bromo-4-(4-methylphenoxy)benzenecarboximidamide
CID 82799325
3-bromo-4-(4-chloro-2,6-dimethylphenoxy)benzenecarboximidamide
CID 82800181
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide
CID 54914693

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide?
The IUPAC name of 3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide (CID 82799029) is 3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(OC2CCN(C)CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide?
The InChIKey is JSYPJFSPYNNKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-17-6-4-10(5-7-17)18-12-3-2-9(13(15)16)8-11(12)14/h2-3,8,10H,4-7H2,1H3,(H3,15,16).
What are the key properties of 3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide?
3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide has a molecular weight of 312.21 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide is sourced from PubChem (CID 82799029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).