4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide

C13H16BrN3O4 — CID 79670839

IUPAC4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide
SMILESCOc1ccc(Br)c(C(=O)N2CCOC(C(N)=NO)C2)c1
InChIInChI=1S/C13H16BrN3O4/c1-20-8-2-3-10(14)9(6-8)13(18)17-4-5-21-11(7-17)12(15)16-19/h2-3,6,11,19H,4-5,7H2,1H3,(H2,15,16)
InChIKeyWUJAVPYUSVGIQA-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.05
Rot. Bonds3

About 4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide

4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide (PubChem CID 79670839) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide.

Molecular Properties

Compound Name4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide
PubChem CID79670839
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide
SMILESCOc1ccc(Br)c(C(=O)N2CCOC(C(N)=NO)C2)c1
InChIInChI=1S/C13H16BrN3O4/c1-20-8-2-3-10(14)9(6-8)13(18)17-4-5-21-11(7-17)12(15)16-19/h2-3,6,11,19H,4-5,7H2,1H3,(H2,15,16)
InChIKeyWUJAVPYUSVGIQA-UHFFFAOYSA-N
XLogP1.05
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-aminoethyl)morpholin-4-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81484079
1-(2-bromo-5-methoxybenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038523
N'-hydroxy-4-(2-methoxybenzoyl)morpholine-2-carboximidamide
CID 79680362
(2-bromo-4-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647327
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
N'-hydroxy-4-(2-hydroxybenzoyl)morpholine-2-carboximidamide
CID 79680984
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
(2-bromo-5-methoxyphenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63621547
(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114682915
2-[4-(2-bromo-5-methoxybenzoyl)-3-methylpiperazin-1-yl]-2-oxoacetamide
CID 68777901
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide?
The IUPAC name of 4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide (CID 79670839) is 4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide.
What is the SMILES notation for 4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide?
The canonical SMILES for 4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide is COc1ccc(Br)c(C(=O)N2CCOC(C(N)=NO)C2)c1.
What is the InChIKey of 4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide?
The InChIKey is WUJAVPYUSVGIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-20-8-2-3-10(14)9(6-8)13(18)17-4-5-21-11(7-17)12(15)16-19/h2-3,6,11,19H,4-5,7H2,1H3,(H2,15,16).
What are the key properties of 4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide?
4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide has a molecular weight of 358.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methoxybenzoyl)-N'-hydroxymorpholine-2-carboximidamide is sourced from PubChem (CID 79670839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).