3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide

C14H20BrN3O — CID 102958445

IUPAC3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)C(OC)C2)c(Br)c1
InChIInChI=1S/C14H20BrN3O/c1-9-5-6-18(8-13(9)19-2)12-4-3-10(14(16)17)7-11(12)15/h3-4,7,9,13H,5-6,8H2,1-2H3,(H3,16,17)
InChIKeyAOUCTGXVFUACLH-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.59
Rot. Bonds3

About 3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide

3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide (PubChem CID 102958445) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide
PubChem CID102958445
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)C(OC)C2)c(Br)c1
InChIInChI=1S/C14H20BrN3O/c1-9-5-6-18(8-13(9)19-2)12-4-3-10(14(16)17)7-11(12)15/h3-4,7,9,13H,5-6,8H2,1-2H3,(H3,16,17)
InChIKeyAOUCTGXVFUACLH-UHFFFAOYSA-N
XLogP2.59
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.59
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-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534136
3-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 82799530
6-(3-methoxy-4-methylpiperidin-1-yl)pyridine-3-carboximidamide
CID 102958446
3-(3-methoxy-4-methylpiperidin-1-yl)pyridine-4-carboximidamide
CID 102958422
3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide
CID 82798680
(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanol
CID 102959884
(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanamine
CID 102959008
3-(3-methoxy-4-methylpiperidin-1-yl)pyridine-2-carboximidamide
CID 102958427
3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 82800266
3-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 82798888
4-(3-methoxy-4-methylpiperidin-1-yl)pyridine-2-carboximidamide
CID 102958415
5-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)aniline
CID 102955590

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide (CID 102958445) is 3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC(C)C(OC)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
The InChIKey is AOUCTGXVFUACLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-9-5-6-18(8-13(9)19-2)12-4-3-10(14(16)17)7-11(12)15/h3-4,7,9,13H,5-6,8H2,1-2H3,(H3,16,17).
What are the key properties of 3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide has a molecular weight of 326.24 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 102958445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).