ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate

C17H27N3O5 — CID 66709454

IUPACethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate
SMILESCCO/C(C)=N/CC(O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27N3O5/c1-3-25-13(2)18-11-14(21)12-19-15(22)7-5-4-6-10-20-16(23)8-9-17(20)24/h8-9,14,21H,3-7,10-12H2,1-2H3,(H,19,22)/b18-13+
InChIKeyHFPVJFAAKJYWDS-QGOAFFKASA-N
MW353.42 g/mol
LogP0.40
Rot. Bonds11

About ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate

ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate (PubChem CID 66709454) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate.

Molecular Properties

Compound Nameethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate
PubChem CID66709454
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nameethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate
SMILESCCO/C(C)=N/CC(O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27N3O5/c1-3-25-13(2)18-11-14(21)12-19-15(22)7-5-4-6-10-20-16(23)8-9-17(20)24/h8-9,14,21H,3-7,10-12H2,1-2H3,(H,19,22)/b18-13+
InChIKeyHFPVJFAAKJYWDS-QGOAFFKASA-N
XLogP0.40
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate?
The IUPAC name of ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate (CID 66709454) is ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate.
What is the SMILES notation for ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate?
The canonical SMILES for ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate is CCO/C(C)=N/CC(O)CNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate?
The InChIKey is HFPVJFAAKJYWDS-QGOAFFKASA-N. The full InChI is InChI=1S/C17H27N3O5/c1-3-25-13(2)18-11-14(21)12-19-15(22)7-5-4-6-10-20-16(23)8-9-17(20)24/h8-9,14,21H,3-7,10-12H2,1-2H3,(H,19,22)/b18-13+.
What are the key properties of ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate?
ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate has a molecular weight of 353.42 g/mol, XLogP of 0.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-hydroxypropyl]ethanimidate is sourced from PubChem (CID 66709454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).