1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea

C13H18BrN3O3 — CID 126831122

IUPAC1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea
SMILESCCONC(=O)Nc1cc(N2CCOCC2)ccc1Br
InChIInChI=1S/C13H18BrN3O3/c1-2-20-16-13(18)15-12-9-10(3-4-11(12)14)17-5-7-19-8-6-17/h3-4,9H,2,5-8H2,1H3,(H2,15,16,18)
InChIKeyQLIQMEOWYCHIOJ-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.36
Rot. Bonds4

About 1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea

1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea (PubChem CID 126831122) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea.

Molecular Properties

Compound Name1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea
PubChem CID126831122
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea
SMILESCCONC(=O)Nc1cc(N2CCOCC2)ccc1Br
InChIInChI=1S/C13H18BrN3O3/c1-2-20-16-13(18)15-12-9-10(3-4-11(12)14)17-5-7-19-8-6-17/h3-4,9H,2,5-8H2,1H3,(H2,15,16,18)
InChIKeyQLIQMEOWYCHIOJ-UHFFFAOYSA-N
XLogP2.36
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-morpholin-4-ylphenyl)-3-(2-hydroxyethyl)urea
CID 126831123
2-ethyl-N-(2-methoxy-5-morpholin-4-ylphenyl)butanamide
CID 110359745
2-(2-methoxy-5-morpholin-4-ylanilino)-2-sulfanylideneacetamide
CID 11254914
2-bromo-N-(2-methoxy-5-morpholin-4-ylphenyl)benzamide
CID 110359755
(2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride
CID 119900951
N-(2-methoxy-5-morpholin-4-ylphenyl)pentanamide
CID 110359739
N-(2-ethyl-5-morpholin-4-ylphenyl)hydroxylamine
CID 163917311
ethyl (2S)-2-(2-methyl-4-morpholin-4-ylanilino)propanoate
CID 141056523
methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840954
N-(2-bromophenyl)-2-(4-morpholin-4-ylphenyl)acetamide
CID 110425885
N-(2-fluoro-5-morpholin-4-ylphenyl)-2-methylpropanamide
CID 110362575
2-(4-fluorophenyl)-N-(2-methoxy-5-morpholin-4-ylphenyl)butanamide
CID 110355315

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea?
The IUPAC name of 1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea (CID 126831122) is 1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea.
What is the SMILES notation for 1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea?
The canonical SMILES for 1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea is CCONC(=O)Nc1cc(N2CCOCC2)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea?
The InChIKey is QLIQMEOWYCHIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-2-20-16-13(18)15-12-9-10(3-4-11(12)14)17-5-7-19-8-6-17/h3-4,9H,2,5-8H2,1H3,(H2,15,16,18).
What are the key properties of 1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea?
1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea has a molecular weight of 344.21 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea is sourced from PubChem (CID 126831122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).