2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

C21H30Cl3N3O6 — CID 70468782

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.OCCOCCOCCO
InChIInChI=1S/C15H16Cl3N3O2.C6H14O4/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;7-1-3-9-5-6-10-4-2-8/h3,5,8-10H,2,4,6-7H2,1H3;7-8H,1-6H2
InChIKeyRKUFJHZLJQMVJC-UHFFFAOYSA-N
MW526.85 g/mol
LogP3.61
Rot. Bonds13

About 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (PubChem CID 70468782) has the molecular formula C21H30Cl3N3O6 and a molecular weight of 526.85 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
PubChem CID70468782
Molecular FormulaC21H30Cl3N3O6
Molecular Weight526.85 g/mol
Exact Mass525.12
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.OCCOCCOCCO
InChIInChI=1S/C15H16Cl3N3O2.C6H14O4/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;7-1-3-9-5-6-10-4-2-8/h3,5,8-10H,2,4,6-7H2,1H3;7-8H,1-6H2
InChIKeyRKUFJHZLJQMVJC-UHFFFAOYSA-N
XLogP3.61
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.85
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (CID 70468782) is 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.OCCOCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The InChIKey is RKUFJHZLJQMVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3N3O2.C6H14O4/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;7-1-3-9-5-6-10-4-2-8/h3,5,8-10H,2,4,6-7H2,1H3;7-8H,1-6H2.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide has a molecular weight of 526.85 g/mol, XLogP of 3.61, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is sourced from PubChem (CID 70468782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).