4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide

C14H20BrN3O — CID 114903868

IUPAC4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CC(C)CN(c2cc(Br)ccc2/C(N)=N/O)C1
InChIInChI=1S/C14H20BrN3O/c1-9-5-10(2)8-18(7-9)13-6-11(15)3-4-12(13)14(16)17-19/h3-4,6,9-10,19H,5,7-8H2,1-2H3,(H2,16,17)
InChIKeyQWDXSTFQTCNWRG-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.03
Rot. Bonds2

About 4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide

4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 114903868) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID114903868
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CC(C)CN(c2cc(Br)ccc2/C(N)=N/O)C1
InChIInChI=1S/C14H20BrN3O/c1-9-5-10(2)8-18(7-9)13-6-11(15)3-4-12(13)14(16)17-19/h3-4,6,9-10,19H,5,7-8H2,1-2H3,(H2,16,17)
InChIKeyQWDXSTFQTCNWRG-UHFFFAOYSA-N
XLogP3.03
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.03
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide (CID 114903868) is 4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide is CC1CC(C)CN(c2cc(Br)ccc2/C(N)=N/O)C1.
What is the InChIKey of 4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is QWDXSTFQTCNWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-9-5-10(2)8-18(7-9)13-6-11(15)3-4-12(13)14(16)17-19/h3-4,6,9-10,19H,5,7-8H2,1-2H3,(H2,16,17).
What are the key properties of 4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide?
4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 326.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114903868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).