6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide

C16H25N3O4 — CID 18724283

IUPAC6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide
SMILESCCNC(=O)CCCCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H25N3O4/c1-2-17-13(20)7-4-3-5-11-18-14(21)8-6-12-19-15(22)9-10-16(19)23/h9-10H,2-8,11-12H2,1H3,(H,17,20)(H,18,21)
InChIKeyXPWRRYFKKPRWAB-UHFFFAOYSA-N
MW323.39 g/mol
LogP0.50
Rot. Bonds11

About 6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide

6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide (PubChem CID 18724283) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide.

Molecular Properties

Compound Name6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide
PubChem CID18724283
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide
SMILESCCNC(=O)CCCCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H25N3O4/c1-2-17-13(20)7-4-3-5-11-18-14(21)8-6-12-19-15(22)9-10-16(19)23/h9-10H,2-8,11-12H2,1H3,(H,17,20)(H,18,21)
InChIKeyXPWRRYFKKPRWAB-UHFFFAOYSA-N
XLogP0.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.50
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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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide?
The IUPAC name of 6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide (CID 18724283) is 6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide.
What is the SMILES notation for 6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide?
The canonical SMILES for 6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide is CCNC(=O)CCCCCNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide?
The InChIKey is XPWRRYFKKPRWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-2-17-13(20)7-4-3-5-11-18-14(21)8-6-12-19-15(22)9-10-16(19)23/h9-10H,2-8,11-12H2,1H3,(H,17,20)(H,18,21).
What are the key properties of 6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide?
6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide has a molecular weight of 323.39 g/mol, XLogP of 0.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-ethylhexanamide is sourced from PubChem (CID 18724283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).