N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide

C13H19N3O4 — CID 88926502

IUPACN-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide
SMILESCCCC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O4/c1-4-5-10(17)14-9(3)15-13(20)8(2)16-11(18)6-7-12(16)19/h6-9H,4-5H2,1-3H3,(H,14,17)(H,15,20)
InChIKeyFMYLXVUCSBMPDK-UHFFFAOYSA-N
MW281.31 g/mol
LogP-0.32
Rot. Bonds6

About N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide

N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide (PubChem CID 88926502) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide.

Molecular Properties

Compound NameN-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide
PubChem CID88926502
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide
SMILESCCCC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O4/c1-4-5-10(17)14-9(3)15-13(20)8(2)16-11(18)6-7-12(16)19/h6-9H,4-5H2,1-3H3,(H,14,17)(H,15,20)
InChIKeyFMYLXVUCSBMPDK-UHFFFAOYSA-N
XLogP-0.32
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide?
The IUPAC name of N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide (CID 88926502) is N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide.
What is the SMILES notation for N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide?
The canonical SMILES for N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide is CCCC(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O.
What is the InChIKey of N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide?
The InChIKey is FMYLXVUCSBMPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-5-10(17)14-9(3)15-13(20)8(2)16-11(18)6-7-12(16)19/h6-9H,4-5H2,1-3H3,(H,14,17)(H,15,20).
What are the key properties of N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide?
N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide has a molecular weight of 281.31 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanamide is sourced from PubChem (CID 88926502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).