butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate

C19H31N3O7 — CID 58331220

IUPACbutyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate
SMILESCCCCOC(=O)NCCOCCOCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H31N3O7/c1-2-3-11-29-19(26)21-9-13-28-15-14-27-12-8-20-16(23)5-4-10-22-17(24)6-7-18(22)25/h6-7H,2-5,8-15H2,1H3,(H,20,23)(H,21,26)
InChIKeyJAVBMGXRSICNMU-UHFFFAOYSA-N
MW413.47 g/mol
LogP0.37
Rot. Bonds16

About butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate

butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 58331220) has the molecular formula C19H31N3O7 and a molecular weight of 413.47 g/mol. Its IUPAC name is butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID58331220
Molecular FormulaC19H31N3O7
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Namebutyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate
SMILESCCCCOC(=O)NCCOCCOCCNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H31N3O7/c1-2-3-11-29-19(26)21-9-13-28-15-14-27-12-8-20-16(23)5-4-10-22-17(24)6-7-18(22)25/h6-7H,2-5,8-15H2,1H3,(H,20,23)(H,21,26)
InChIKeyJAVBMGXRSICNMU-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
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 butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate (CID 58331220) is butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate is CCCCOC(=O)NCCOCCOCCNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is JAVBMGXRSICNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O7/c1-2-3-11-29-19(26)21-9-13-28-15-14-27-12-8-20-16(23)5-4-10-22-17(24)6-7-18(22)25/h6-7H,2-5,8-15H2,1H3,(H,20,23)(H,21,26).
What are the key properties of butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?
butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 413.47 g/mol, XLogP of 0.37, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 58331220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).