bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

C22H22Cl3N7O3 — CID 70342778

IUPACbis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.O=C(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C15H16Cl3N3O2.C7H6N4O/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;12-5(6-8-1-2-9-6)7-10-3-4-11-7/h3,5,8-10H,2,4,6-7H2,1H3;1-4H,(H,8,9)(H,10,11)
InChIKeyVSHPVULNXBXMEM-UHFFFAOYSA-N
MW538.82 g/mol
LogP4.97
Rot. Bonds8

About bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (PubChem CID 70342778) has the molecular formula C22H22Cl3N7O3 and a molecular weight of 538.82 g/mol. Its IUPAC name is bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.

Molecular Properties

Compound Namebis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
PubChem CID70342778
Molecular FormulaC22H22Cl3N7O3
Molecular Weight538.82 g/mol
Exact Mass537.08
IUPAC Namebis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.O=C(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C15H16Cl3N3O2.C7H6N4O/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;12-5(6-8-1-2-9-6)7-10-3-4-11-7/h3,5,8-10H,2,4,6-7H2,1H3;1-4H,(H,8,9)(H,10,11)
InChIKeyVSHPVULNXBXMEM-UHFFFAOYSA-N
XLogP4.97
TPSA121.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.82
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide with MolForge

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Related Compounds

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
2-amino-2-methylpropanoic acid;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 68991935
cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70525938
acetonitrile;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;2,2,2-trifluoroacetic acid;hydrate
CID 173012930
N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;1-(1-trimethylsilylethoxymethyl)pyridin-4-one
CID 68826389
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
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
(1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70059621
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
6-ethoxy-2,2,4-trimethyl-1H-quinoline;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70279829

Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The IUPAC name of bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (CID 70342778) is bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.
What is the SMILES notation for bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The canonical SMILES for bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.O=C(c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The InChIKey is VSHPVULNXBXMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3N3O2.C7H6N4O/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;12-5(6-8-1-2-9-6)7-10-3-4-11-7/h3,5,8-10H,2,4,6-7H2,1H3;1-4H,(H,8,9)(H,10,11).
What are the key properties of bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide has a molecular weight of 538.82 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazol-2-yl)methanone;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is sourced from PubChem (CID 70342778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).