4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide

C12H17N3O4 — CID 58831003

IUPAC4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide
SMILESCNC(=O)CCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17N3O4/c1-13-9(16)3-2-7-14-10(17)6-8-15-11(18)4-5-12(15)19/h4-5H,2-3,6-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyIIKVJRQRIULNGS-UHFFFAOYSA-N
MW267.28 g/mol
LogP-1.06
Rot. Bonds7

About 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide

4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide (PubChem CID 58831003) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide
PubChem CID58831003
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide
SMILESCNC(=O)CCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17N3O4/c1-13-9(16)3-2-7-14-10(17)6-8-15-11(18)4-5-12(15)19/h4-5H,2-3,6-8H2,1H3,(H,13,16)(H,14,17)
InChIKeyIIKVJRQRIULNGS-UHFFFAOYSA-N
XLogP-1.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Maleimidoethylacetamide
CID 17867096
4-(2,5-dioxopyrrol-1-yl)-N-(2-fluoroethyl)butanamide
CID 20659749
N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride
CID 144854244
1-[3-(Ethylamino)propyl]pyrrole-2,5-dione
CID 12858660
6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide
CID 18724283
1-Methylpyrrolidine-2,5-dione;pyrrole-2,5-dione
CID 19793657
N-ethylethanamine;1-ethylpyrrole-2,5-dione
CID 19877873
3-(2,5-Dioxopyrrol-1-yl)propyl-dimethylazanium chloride
CID 20286399
N-methylmethanamine;1-propylpyrrole-2,5-dione
CID 20309087
N-ethylethanamine;1-propylpyrrole-2,5-dione
CID 20531811
1-[2-[3-(Methylamino)propylamino]ethyl]pyrrole-2,5-dione
CID 20666018
1-[3-(Methylamino)propyl]pyrrole-2,5-dione
CID 20666020

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide?
The IUPAC name of 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide (CID 58831003) is 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide.
What is the SMILES notation for 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide?
The canonical SMILES for 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide is CNC(=O)CCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide?
The InChIKey is IIKVJRQRIULNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-13-9(16)3-2-7-14-10(17)6-8-15-11(18)4-5-12(15)19/h4-5H,2-3,6-8H2,1H3,(H,13,16)(H,14,17).
What are the key properties of 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide?
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide has a molecular weight of 267.28 g/mol, XLogP of -1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide is sourced from PubChem (CID 58831003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).