4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide

C13H23BrN2O3 — CID 83106243

IUPAC4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide
SMILESCCCNC(=O)C1COCCN1C(=O)C(Br)C(C)C
InChIInChI=1S/C13H23BrN2O3/c1-4-5-15-12(17)10-8-19-7-6-16(10)13(18)11(14)9(2)3/h9-11H,4-8H2,1-3H3,(H,15,17)
InChIKeyDPEHEGKPSWNFFU-UHFFFAOYSA-N
MW335.24 g/mol
LogP1.16
Rot. Bonds5

About 4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide

4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide (PubChem CID 83106243) has the molecular formula C13H23BrN2O3 and a molecular weight of 335.24 g/mol. Its IUPAC name is 4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide
PubChem CID83106243
Molecular FormulaC13H23BrN2O3
Molecular Weight335.24 g/mol
Exact Mass334.09
IUPAC Name4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide
SMILESCCCNC(=O)C1COCCN1C(=O)C(Br)C(C)C
InChIInChI=1S/C13H23BrN2O3/c1-4-5-15-12(17)10-8-19-7-6-16(10)13(18)11(14)9(2)3/h9-11H,4-8H2,1-3H3,(H,15,17)
InChIKeyDPEHEGKPSWNFFU-UHFFFAOYSA-N
XLogP1.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(methylamino)propanoyl]-N-propylmorpholine-3-carboxamide
CID 83097059
4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide
CID 83106807
3-N-propylmorpholine-3,4-dicarboxamide
CID 83106321
4-N-butyl-3-N-propylmorpholine-3,4-dicarboxamide
CID 116657442
2-[methyl-[3-(propylcarbamoyl)morpholine-4-carbonyl]amino]acetic acid
CID 83103120
4-(3-aminopropanoyl)-N-propylmorpholine-3-carboxamide
CID 83106811
4-(3-oxobutan-2-yl)-N-propylmorpholine-3-carboxamide
CID 83103248
4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide
CID 83097670
(2S)-3-hydroxy-2-[[3-(propylcarbamoyl)morpholine-4-carbonyl]amino]propanoic acid
CID 83104546
2-methyl-2-[[3-(propylcarbamoyl)morpholine-4-carbonyl]amino]propanoic acid
CID 83104560
4-[2-(2-aminoethoxy)acetyl]-N-propylmorpholine-3-carboxamide
CID 83098648
4-[4-(methylamino)oxolane-3-carbonyl]-N-propylmorpholine-3-carboxamide
CID 83098017

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide?
The IUPAC name of 4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide (CID 83106243) is 4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide?
The canonical SMILES for 4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide is CCCNC(=O)C1COCCN1C(=O)C(Br)C(C)C.
What is the InChIKey of 4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide?
The InChIKey is DPEHEGKPSWNFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O3/c1-4-5-15-12(17)10-8-19-7-6-16(10)13(18)11(14)9(2)3/h9-11H,4-8H2,1-3H3,(H,15,17).
What are the key properties of 4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide?
4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide has a molecular weight of 335.24 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide is sourced from PubChem (CID 83106243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).