1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete

C13H18N2O — CID 143535983

IUPAC1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete
SMILESCc1ccc(OCCCCN2C=NC2)cc1
InChIInChI=1S/C13H18N2O/c1-12-4-6-13(7-5-12)16-9-3-2-8-15-10-14-11-15/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyQVGAVCIWTYCWIE-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.46
Rot. Bonds6

About 1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete

1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete (PubChem CID 143535983) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete.

Molecular Properties

Compound Name1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete
PubChem CID143535983
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete
SMILESCc1ccc(OCCCCN2C=NC2)cc1
InChIInChI=1S/C13H18N2O/c1-12-4-6-13(7-5-12)16-9-3-2-8-15-10-14-11-15/h4-7,10H,2-3,8-9,11H2,1H3
InChIKeyQVGAVCIWTYCWIE-UHFFFAOYSA-N
XLogP2.46
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete?
The IUPAC name of 1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete (CID 143535983) is 1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete.
What is the SMILES notation for 1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete?
The canonical SMILES for 1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete is Cc1ccc(OCCCCN2C=NC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete?
The InChIKey is QVGAVCIWTYCWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-12-4-6-13(7-5-12)16-9-3-2-8-15-10-14-11-15/h4-7,10H,2-3,8-9,11H2,1H3.
What are the key properties of 1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete?
1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete has a molecular weight of 218.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenoxy)butyl]-2H-1,3-diazete is sourced from PubChem (CID 143535983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).