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

C22H24Cl3N3O2 — CID 70072920

IUPACN-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.Cc1ccccc1
InChIInChI=1S/C15H16Cl3N3O2.C7H8/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;1-7-5-3-2-4-6-7/h3,5,8-10H,2,4,6-7H2,1H3;2-6H,1H3
InChIKeySNLBIIDMPTUDII-UHFFFAOYSA-N
MW468.81 g/mol
LogP6.60
Rot. Bonds6

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

N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene (PubChem CID 70072920) has the molecular formula C22H24Cl3N3O2 and a molecular weight of 468.81 g/mol. Its IUPAC name is N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene.

Molecular Properties

Compound NameN-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene
PubChem CID70072920
Molecular FormulaC22H24Cl3N3O2
Molecular Weight468.81 g/mol
Exact Mass467.09
IUPAC NameN-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.Cc1ccccc1
InChIInChI=1S/C15H16Cl3N3O2.C7H8/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;1-7-5-3-2-4-6-7/h3,5,8-10H,2,4,6-7H2,1H3;2-6H,1H3
InChIKeySNLBIIDMPTUDII-UHFFFAOYSA-N
XLogP6.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene?
The IUPAC name of N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene (CID 70072920) is N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene.
What is the SMILES notation for N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene?
The canonical SMILES for N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.Cc1ccccc1.
What is the InChIKey of N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene?
The InChIKey is SNLBIIDMPTUDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3N3O2.C7H8/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;1-7-5-3-2-4-6-7/h3,5,8-10H,2,4,6-7H2,1H3;2-6H,1H3.
What are the key properties of N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene?
N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene has a molecular weight of 468.81 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;toluene is sourced from PubChem (CID 70072920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).