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

C25H36Cl3N3O4 — CID 70525938

IUPACcyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESC1CCCCC1.CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.CCOC(C)=O
InChIInChI=1S/C15H16Cl3N3O2.C6H12.C4H8O2/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;1-2-4-6-5-3-1;1-3-6-4(2)5/h3,5,8-10H,2,4,6-7H2,1H3;1-6H2;3H2,1-2H3
InChIKeyNIDMUKJVSKSKIE-UHFFFAOYSA-N
MW548.94 g/mol
LogP7.51
Rot. Bonds7

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

cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (PubChem CID 70525938) has the molecular formula C25H36Cl3N3O4 and a molecular weight of 548.94 g/mol. Its IUPAC name is cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.

Molecular Properties

Compound Namecyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
PubChem CID70525938
Molecular FormulaC25H36Cl3N3O4
Molecular Weight548.94 g/mol
Exact Mass547.18
IUPAC Namecyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESC1CCCCC1.CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.CCOC(C)=O
InChIInChI=1S/C15H16Cl3N3O2.C6H12.C4H8O2/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;1-2-4-6-5-3-1;1-3-6-4(2)5/h3,5,8-10H,2,4,6-7H2,1H3;1-6H2;3H2,1-2H3
InChIKeyNIDMUKJVSKSKIE-UHFFFAOYSA-N
XLogP7.51
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-methylpropanoic acid;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 68991935
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70468782
[3,5-dichloro-2-[2-[imidazole-1-carbonyl(propyl)amino]ethoxy]phenyl]chloranium
CID 163802816
bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70342778
acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate
CID 173012930
6-methoxy-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 67564040
prop-2-enylbenzene;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 173159544
N-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 13044632
ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 67840942
1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ4-thiatricyclo[7.2.1.02,8]dodec-10-ene 5-oxide;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 87409963
N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;1-(1-trimethylsilylethoxymethyl)pyridin-4-one
CID 68826389
(1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70059621

Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The IUPAC name of cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (CID 70525938) is cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.
What is the SMILES notation for cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The canonical SMILES for cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is C1CCCCC1.CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.CCOC(C)=O.
What is the InChIKey of cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The InChIKey is NIDMUKJVSKSKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3N3O2.C6H12.C4H8O2/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;1-2-4-6-5-3-1;1-3-6-4(2)5/h3,5,8-10H,2,4,6-7H2,1H3;1-6H2;3H2,1-2H3.
What are the key properties of cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide has a molecular weight of 548.94 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is sourced from PubChem (CID 70525938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).