N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide

C13H20N2O3 — CID 118446686

IUPACN-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESCC(C)(C)CCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H20N2O3/c1-13(2,3)7-8-14-10(16)6-9-15-11(17)4-5-12(15)18/h4-5H,6-9H2,1-3H3,(H,14,16)
InChIKeySNQLKGFGVYFCCZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.85
Rot. Bonds5

About N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide

N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 118446686) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID118446686
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESCC(C)(C)CCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H20N2O3/c1-13(2,3)7-8-14-10(16)6-9-15-11(17)4-5-12(15)18/h4-5H,6-9H2,1-3H3,(H,14,16)
InChIKeySNQLKGFGVYFCCZ-UHFFFAOYSA-N
XLogP0.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-5-oxopentan-2-yl]sulfinyl-4-methylpentanamide
CID 159317108
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 158577719
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 51341049
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
CID 71242767
3-(2,5-dioxopyrrol-1-yl)-N-prop-2-ynylpropanamide
CID 10149082
3-(2,5-dioxopyrrol-1-yl)-N-[3-(trihydroxy-λ4-sulfanyl)propyl]propanamide
CID 163893072
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 135174898
3-(2,5-dioxopyrrol-1-yl)-N-(4-methoxybutyl)propanamide;methane
CID 158981138
3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide
CID 170232014

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 118446686) is N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide is CC(C)(C)CCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is SNQLKGFGVYFCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)7-8-14-10(16)6-9-15-11(17)4-5-12(15)18/h4-5H,6-9H2,1-3H3,(H,14,16).
What are the key properties of N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 252.31 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 118446686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).