1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide

C14H18BrN3O2 — CID 81476577

IUPAC1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide
SMILESCc1ccc(C(=O)N2CCC(/C(N)=N/O)CC2)cc1Br
InChIInChI=1S/C14H18BrN3O2/c1-9-2-3-11(8-12(9)15)14(19)18-6-4-10(5-7-18)13(16)17-20/h2-3,8,10,20H,4-7H2,1H3,(H2,16,17)
InChIKeyQDTOCBLWCCEUAD-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.36
Rot. Bonds2

About 1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide

1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide (PubChem CID 81476577) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide
PubChem CID81476577
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide
SMILESCc1ccc(C(=O)N2CCC(/C(N)=N/O)CC2)cc1Br
InChIInChI=1S/C14H18BrN3O2/c1-9-2-3-11(8-12(9)15)14(19)18-6-4-10(5-7-18)13(16)17-20/h2-3,8,10,20H,4-7H2,1H3,(H2,16,17)
InChIKeyQDTOCBLWCCEUAD-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

(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(3-bromo-4-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563275
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 2935139
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
CID 81471858
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
1-(2,4-dibromobenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107940588
(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone
CID 81469486
1-(3,4-dimethylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041489
(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 81476430
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 79466924
(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79458140

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide?
The IUPAC name of 1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide (CID 81476577) is 1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide.
What is the SMILES notation for 1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide?
The canonical SMILES for 1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide is Cc1ccc(C(=O)N2CCC(/C(N)=N/O)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide?
The InChIKey is QDTOCBLWCCEUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-9-2-3-11(8-12(9)15)14(19)18-6-4-10(5-7-18)13(16)17-20/h2-3,8,10,20H,4-7H2,1H3,(H2,16,17).
What are the key properties of 1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide?
1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-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-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide is sourced from PubChem (CID 81476577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).