4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide

C15H18BrN3O2 — CID 83098057

IUPAC4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide
SMILESCC(C)NC(=O)C1COCCN1c1ccc(C#N)cc1Br
InChIInChI=1S/C15H18BrN3O2/c1-10(2)18-15(20)14-9-21-6-5-19(14)13-4-3-11(8-17)7-12(13)16/h3-4,7,10,14H,5-6,9H2,1-2H3,(H,18,20)
InChIKeyGGFZCWSSMDBVEL-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.05
Rot. Bonds3

About 4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide

4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide (PubChem CID 83098057) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide
PubChem CID83098057
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide
SMILESCC(C)NC(=O)C1COCCN1c1ccc(C#N)cc1Br
InChIInChI=1S/C15H18BrN3O2/c1-10(2)18-15(20)14-9-21-6-5-19(14)13-4-3-11(8-17)7-12(13)16/h3-4,7,10,14H,5-6,9H2,1-2H3,(H,18,20)
InChIKeyGGFZCWSSMDBVEL-UHFFFAOYSA-N
XLogP2.05
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide?
The IUPAC name of 4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide (CID 83098057) is 4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide?
The canonical SMILES for 4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide is CC(C)NC(=O)C1COCCN1c1ccc(C#N)cc1Br.
What is the InChIKey of 4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide?
The InChIKey is GGFZCWSSMDBVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-10(2)18-15(20)14-9-21-6-5-19(14)13-4-3-11(8-17)7-12(13)16/h3-4,7,10,14H,5-6,9H2,1-2H3,(H,18,20).
What are the key properties of 4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide?
4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide has a molecular weight of 352.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide is sourced from PubChem (CID 83098057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).