4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide

C13H18BrN3O3 — CID 79680600

IUPAC4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide
SMILESCOc1ccc(CN2CCOC(C(N)=NO)C2)cc1Br
InChIInChI=1S/C13H18BrN3O3/c1-19-11-3-2-9(6-10(11)14)7-17-4-5-20-12(8-17)13(15)16-18/h2-3,6,12,18H,4-5,7-8H2,1H3,(H2,15,16)
InChIKeyDXFBHJCWNBXLML-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.40
Rot. Bonds4

About 4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide

4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide (PubChem CID 79680600) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide
PubChem CID79680600
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide
SMILESCOc1ccc(CN2CCOC(C(N)=NO)C2)cc1Br
InChIInChI=1S/C13H18BrN3O3/c1-19-11-3-2-9(6-10(11)14)7-17-4-5-20-12(8-17)13(15)16-18/h2-3,6,12,18H,4-5,7-8H2,1H3,(H2,15,16)
InChIKeyDXFBHJCWNBXLML-UHFFFAOYSA-N
XLogP1.40
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.40
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

4-[(3-bromo-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 60705276
[4-[(3-bromo-4-methoxyphenyl)methyl]morpholin-2-yl]methanamine
CID 114393440
2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 65339348
4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 78946188
N'-hydroxy-2-methoxy-4-[(2-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 106789290
(2S)-4-benzyl-N'-hydroxymorpholine-2-carboximidamide
CID 51530238
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
N'-hydroxy-4-(quinolin-6-ylmethyl)morpholine-2-carboximidamide
CID 79670544
N'-hydroxy-4-[(6-methoxy-2-pyridinyl)methyl]morpholine-2-carboximidamide
CID 79680423
N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 106789382

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide (CID 79680600) is 4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide is COc1ccc(CN2CCOC(C(N)=NO)C2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide?
The InChIKey is DXFBHJCWNBXLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-19-11-3-2-9(6-10(11)14)7-17-4-5-20-12(8-17)13(15)16-18/h2-3,6,12,18H,4-5,7-8H2,1H3,(H2,15,16).
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide?
4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide has a molecular weight of 344.21 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide is sourced from PubChem (CID 79680600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).