1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide

C14H18BrN3O2 — CID 81117704

IUPAC1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
SMILESCc1ccc(Br)c(C(=O)N2CCCC(/C(N)=N/O)C2)c1
InChIInChI=1S/C14H18BrN3O2/c1-9-4-5-12(15)11(7-9)14(19)18-6-2-3-10(8-18)13(16)17-20/h4-5,7,10,20H,2-3,6,8H2,1H3,(H2,16,17)
InChIKeyQNEUQLUQURNAOJ-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.36
Rot. Bonds2

About 1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide

1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide (PubChem CID 81117704) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide.

Molecular Properties

Compound Name1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
PubChem CID81117704
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
SMILESCc1ccc(Br)c(C(=O)N2CCCC(/C(N)=N/O)C2)c1
InChIInChI=1S/C14H18BrN3O2/c1-9-4-5-12(15)11(7-9)14(19)18-6-2-3-10(8-18)13(16)17-20/h4-5,7,10,20H,2-3,6,8H2,1H3,(H2,16,17)
InChIKeyQNEUQLUQURNAOJ-UHFFFAOYSA-N
XLogP2.36
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.36
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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Related Compounds

(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
1-(4-bromo-2-chlorobenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041998
[1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea
CID 80973642
1-(2-bromo-5-methylbenzoyl)piperidine-4-carboxamide
CID 80948959
1-(4,5-dibromothiophene-2-carbonyl)-N'-hydroxypiperidine-3-carboximidamide
CID 80538896
1-(3,4-dimethylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041489
1-(5-chloro-2-fluorobenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041378
1-(2-hydroxy-4-methylbenzoyl)piperidine-3-carboxamide
CID 43176610
1-(5-bromothiophene-2-carbonyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041584
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide?
The IUPAC name of 1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide (CID 81117704) is 1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide.
What is the SMILES notation for 1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide?
The canonical SMILES for 1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide is Cc1ccc(Br)c(C(=O)N2CCCC(/C(N)=N/O)C2)c1.
What is the InChIKey of 1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide?
The InChIKey is QNEUQLUQURNAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-9-4-5-12(15)11(7-9)14(19)18-6-2-3-10(8-18)13(16)17-20/h4-5,7,10,20H,2-3,6,8H2,1H3,(H2,16,17).
What are the key properties of 1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide?
1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide has a molecular weight of 340.22 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide is sourced from PubChem (CID 81117704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).