4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide

C13H16BrN3O3 — CID 83106405

IUPAC4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H16BrN3O3/c1-16-12(18)11-7-20-5-4-17(11)13(19)9-6-8(15)2-3-10(9)14/h2-3,6,11H,4-5,7,15H2,1H3,(H,16,18)
InChIKeyPHCKCRWJNVQIRD-UHFFFAOYSA-N
MW342.19 g/mol
LogP0.62
Rot. Bonds2

About 4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide

4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide (PubChem CID 83106405) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide
PubChem CID83106405
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H16BrN3O3/c1-16-12(18)11-7-20-5-4-17(11)13(19)9-6-8(15)2-3-10(9)14/h2-3,6,11H,4-5,7,15H2,1H3,(H,16,18)
InChIKeyPHCKCRWJNVQIRD-UHFFFAOYSA-N
XLogP0.62
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-2-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 83107032
4-(2-amino-4-bromobenzoyl)-N-methylmorpholine-3-carboxamide
CID 83098009
4-(3-bromo-2-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 83100374
4-(2-amino-5-methoxybenzoyl)-N-methylmorpholine-3-carboxamide
CID 83099504
4-(4-amino-3-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 83107171
4-(3-bromo-4-fluorobenzoyl)-N-methylmorpholine-3-carboxamide
CID 107953181
4-(4,5-dibromothiophene-2-carbonyl)-N-methylmorpholine-3-carboxamide
CID 83099962
4-(2-fluoro-4-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 83097227
4-(5-bromo-2-chloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide
CID 83097025
4-(2-amino-3-methoxybenzoyl)-N-methylmorpholine-3-carboxamide
CID 83099510
4-[2-(4-aminophenyl)acetyl]-N-methylmorpholine-3-carboxamide
CID 83107170
4-(2-bromo-6-fluorobenzoyl)-N-methylmorpholine-3-carboxamide
CID 114559720

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide?
The IUPAC name of 4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide (CID 83106405) is 4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide?
The canonical SMILES for 4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide is CNC(=O)C1COCCN1C(=O)c1cc(N)ccc1Br.
What is the InChIKey of 4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide?
The InChIKey is PHCKCRWJNVQIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-16-12(18)11-7-20-5-4-17(11)13(19)9-6-8(15)2-3-10(9)14/h2-3,6,11H,4-5,7,15H2,1H3,(H,16,18).
What are the key properties of 4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide?
4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide has a molecular weight of 342.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-bromobenzoyl)-N-methylmorpholine-3-carboxamide is sourced from PubChem (CID 83106405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).