3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide

C20H32N2O6 — CID 123319260

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide
SMILESCC(C)(CCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(C)OCCC=O
InChIInChI=1S/C20H32N2O6/c1-19(2,28-15-10-20(3,4)27-14-5-13-23)9-11-21-16(24)8-12-22-17(25)6-7-18(22)26/h6-7,13H,5,8-12,14-15H2,1-4H3,(H,21,24)
InChIKeySHOXIQHPTOTPRX-UHFFFAOYSA-N
MW396.48 g/mol
LogP1.38
Rot. Bonds14

About 3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide (PubChem CID 123319260) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide
PubChem CID123319260
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide
SMILESCC(C)(CCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(C)OCCC=O
InChIInChI=1S/C20H32N2O6/c1-19(2,28-15-10-20(3,4)27-14-5-13-23)9-11-21-16(24)8-12-22-17(25)6-7-18(22)26/h6-7,13H,5,8-12,14-15H2,1-4H3,(H,21,24)
InChIKeySHOXIQHPTOTPRX-UHFFFAOYSA-N
XLogP1.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide (CID 123319260) is 3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide is CC(C)(CCNC(=O)CCN1C(=O)C=CC1=O)OCCC(C)(C)OCCC=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide?
The InChIKey is SHOXIQHPTOTPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-19(2,28-15-10-20(3,4)27-14-5-13-23)9-11-21-16(24)8-12-22-17(25)6-7-18(22)26/h6-7,13H,5,8-12,14-15H2,1-4H3,(H,21,24).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide has a molecular weight of 396.48 g/mol, XLogP of 1.38, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-3-[3-methyl-3-(3-oxopropoxy)butoxy]butyl]propanamide is sourced from PubChem (CID 123319260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).