4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide

C19H31N3O7 — CID 139525350

IUPAC4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide
SMILESCCOC(C)C(=O)NCCOCCOCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H31N3O7/c1-3-29-15(2)19(26)21-9-12-28-14-13-27-11-8-20-16(23)5-4-10-22-17(24)6-7-18(22)25/h6-7,15H,3-5,8-14H2,1-2H3,(H,20,23)(H,21,26)
InChIKeyBACAKTSQYVMYPA-UHFFFAOYSA-N
MW413.47 g/mol
LogP-0.62
Rot. Bonds16

About 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide

4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide (PubChem CID 139525350) has the molecular formula C19H31N3O7 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide
PubChem CID139525350
Molecular FormulaC19H31N3O7
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide
SMILESCCOC(C)C(=O)NCCOCCOCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H31N3O7/c1-3-29-15(2)19(26)21-9-12-28-14-13-27-11-8-20-16(23)5-4-10-22-17(24)6-7-18(22)25/h6-7,15H,3-5,8-14H2,1-2H3,(H,20,23)(H,21,26)
InChIKeyBACAKTSQYVMYPA-UHFFFAOYSA-N
XLogP-0.62
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide (CID 139525350) is 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide is CCOC(C)C(=O)NCCOCCOCCNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide?
The InChIKey is BACAKTSQYVMYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O7/c1-3-29-15(2)19(26)21-9-12-28-14-13-27-11-8-20-16(23)5-4-10-22-17(24)6-7-18(22)25/h6-7,15H,3-5,8-14H2,1-2H3,(H,20,23)(H,21,26).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide?
4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide has a molecular weight of 413.47 g/mol, XLogP of -0.62, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-ethoxypropanoylamino)ethoxy]ethoxy]ethyl]butanamide is sourced from PubChem (CID 139525350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).