4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide

C15H24N2O5 — CID 59987295

IUPAC4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide
SMILESCCOCCO[13CH2][13CH2][13CH2]NC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H24N2O5/c1-2-21-11-12-22-10-4-8-16-13(18)5-3-9-17-14(19)6-7-15(17)20/h6-7H,2-5,8-12H2,1H3,(H,16,18)/i4+1,8+1,10+1
InChIKeyWQZSTEDJNNOZRY-PTCNTQLJSA-N
MW315.34 g/mol
LogP0.25
Rot. Bonds12

About 4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide

4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide (PubChem CID 59987295) has the molecular formula C15H24N2O5 and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide
PubChem CID59987295
Molecular FormulaC15H24N2O5
Molecular Weight315.34 g/mol
Exact Mass315.18
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide
SMILESCCOCCO[13CH2][13CH2][13CH2]NC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H24N2O5/c1-2-21-11-12-22-10-4-8-16-13(18)5-3-9-17-14(19)6-7-15(17)20/h6-7H,2-5,8-12H2,1H3,(H,16,18)/i4+1,8+1,10+1
InChIKeyWQZSTEDJNNOZRY-PTCNTQLJSA-N
XLogP0.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide (CID 59987295) is 4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide is CCOCCO[13CH2][13CH2][13CH2]NC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide?
The InChIKey is WQZSTEDJNNOZRY-PTCNTQLJSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-2-21-11-12-22-10-4-8-16-13(18)5-3-9-17-14(19)6-7-15(17)20/h6-7H,2-5,8-12H2,1H3,(H,16,18)/i4+1,8+1,10+1.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide?
4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide has a molecular weight of 315.34 g/mol, XLogP of 0.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-N-[3-(2-ethoxyethoxy)(1,2,3-13C3)propyl]butanamide is sourced from PubChem (CID 59987295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).