1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide

C21H24BrN3O3 — CID 167967581

IUPAC1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide
SMILESCCN(C)C(=O)c1cccc(C(=O)Nc2cc(Br)ccc2N2CCOCC2)c1
InChIInChI=1S/C21H24BrN3O3/c1-3-24(2)21(27)16-6-4-5-15(13-16)20(26)23-18-14-17(22)7-8-19(18)25-9-11-28-12-10-25/h4-8,13-14H,3,9-12H2,1-2H3,(H,23,26)
InChIKeyRRYIRJIROJFRJT-UHFFFAOYSA-N
MW446.35 g/mol
LogP3.63
Rot. Bonds5

About 1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide

1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 167967581) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide
PubChem CID167967581
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide
SMILESCCN(C)C(=O)c1cccc(C(=O)Nc2cc(Br)ccc2N2CCOCC2)c1
InChIInChI=1S/C21H24BrN3O3/c1-3-24(2)21(27)16-6-4-5-15(13-16)20(26)23-18-14-17(22)7-8-19(18)25-9-11-28-12-10-25/h4-8,13-14H,3,9-12H2,1-2H3,(H,23,26)
InChIKeyRRYIRJIROJFRJT-UHFFFAOYSA-N
XLogP3.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide (CID 167967581) is 1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide is CCN(C)C(=O)c1cccc(C(=O)Nc2cc(Br)ccc2N2CCOCC2)c1.
What is the InChIKey of 1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide?
The InChIKey is RRYIRJIROJFRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-3-24(2)21(27)16-6-4-5-15(13-16)20(26)23-18-14-17(22)7-8-19(18)25-9-11-28-12-10-25/h4-8,13-14H,3,9-12H2,1-2H3,(H,23,26).
What are the key properties of 1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide?
1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 446.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-bromo-2-morpholin-4-ylphenyl)-3-N-ethyl-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 167967581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).