4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol

C18H30N2O3 — CID 10853299

IUPAC4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol
SMILESCc1cc(OCCOCCN2CCCNCC2)c(C)c(C)c1O
InChIInChI=1S/C18H30N2O3/c1-14-13-17(15(2)16(3)18(14)21)23-12-11-22-10-9-20-7-4-5-19-6-8-20/h13,19,21H,4-12H2,1-3H3
InChIKeyCGUQVQFUCXSSIF-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.01
Rot. Bonds7

About 4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol

4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol (PubChem CID 10853299) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol.

Molecular Properties

Compound Name4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol
PubChem CID10853299
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol
SMILESCc1cc(OCCOCCN2CCCNCC2)c(C)c(C)c1O
InChIInChI=1S/C18H30N2O3/c1-14-13-17(15(2)16(3)18(14)21)23-12-11-22-10-9-20-7-4-5-19-6-8-20/h13,19,21H,4-12H2,1-3H3
InChIKeyCGUQVQFUCXSSIF-UHFFFAOYSA-N
XLogP2.01
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol?
The IUPAC name of 4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol (CID 10853299) is 4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol.
What is the SMILES notation for 4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol?
The canonical SMILES for 4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol is Cc1cc(OCCOCCN2CCCNCC2)c(C)c(C)c1O.
What is the InChIKey of 4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol?
The InChIKey is CGUQVQFUCXSSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-14-13-17(15(2)16(3)18(14)21)23-12-11-22-10-9-20-7-4-5-19-6-8-20/h13,19,21H,4-12H2,1-3H3.
What are the key properties of 4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol?
4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol has a molecular weight of 322.45 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,4-diazepan-1-yl)ethoxy]ethoxy]-2,3,6-trimethylphenol is sourced from PubChem (CID 10853299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).