1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide

C14H18BrN3O3 — CID 77041871

IUPAC1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide
SMILESCOc1ccc(C(=O)N2CCCCC2C(N)=NO)cc1Br
InChIInChI=1S/C14H18BrN3O3/c1-21-12-6-5-9(8-10(12)15)14(19)18-7-3-2-4-11(18)13(16)17-20/h5-6,8,11,20H,2-4,7H2,1H3,(H2,16,17)
InChIKeyVKUALHWQTOLCCH-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.20
Rot. Bonds3

About 1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide

1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide (PubChem CID 77041871) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide.

Molecular Properties

Compound Name1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide
PubChem CID77041871
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide
SMILESCOc1ccc(C(=O)N2CCCCC2C(N)=NO)cc1Br
InChIInChI=1S/C14H18BrN3O3/c1-21-12-6-5-9(8-10(12)15)14(19)18-7-3-2-4-11(18)13(16)17-20/h5-6,8,11,20H,2-4,7H2,1H3,(H2,16,17)
InChIKeyVKUALHWQTOLCCH-UHFFFAOYSA-N
XLogP2.20
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(4-bromo-3-chlorobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 81307263
1-(3-bromo-4-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60710234
1-(3-chloro-4-methylbenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041974
1-(3-hydroxy-4-methoxybenzoyl)piperidine-2-carboxamide
CID 79673840
1-(3-chloro-4-iodobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 103211616
1-(2-bromobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041349
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
(3-bromo-4-methoxyphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 93460391
1-(2-bromo-5-fluorobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041668
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
(3-bromo-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705366
(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705661

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide?
The IUPAC name of 1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide (CID 77041871) is 1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide.
What is the SMILES notation for 1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide?
The canonical SMILES for 1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide is COc1ccc(C(=O)N2CCCCC2C(N)=NO)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide?
The InChIKey is VKUALHWQTOLCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-21-12-6-5-9(8-10(12)15)14(19)18-7-3-2-4-11(18)13(16)17-20/h5-6,8,11,20H,2-4,7H2,1H3,(H2,16,17).
What are the key properties of 1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide?
1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide has a molecular weight of 356.22 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxybenzoyl)-N'-hydroxypiperidine-2-carboximidamide is sourced from PubChem (CID 77041871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).