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

C26H28Cl3N5O3 — CID 70059621

IUPAC(1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.OCc1nccn1Cc1ccccc1
InChIInChI=1S/C15H16Cl3N3O2.C11H12N2O/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;14-9-11-12-6-7-13(11)8-10-4-2-1-3-5-10/h3,5,8-10H,2,4,6-7H2,1H3;1-7,14H,8-9H2
InChIKeyNITMSGRIUJYQBI-UHFFFAOYSA-N
MW564.90 g/mol
LogP6.03
Rot. Bonds9

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

(1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (PubChem CID 70059621) has the molecular formula C26H28Cl3N5O3 and a molecular weight of 564.90 g/mol. Its IUPAC name is (1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.

Molecular Properties

Compound Name(1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
PubChem CID70059621
Molecular FormulaC26H28Cl3N5O3
Molecular Weight564.90 g/mol
Exact Mass563.13
IUPAC Name(1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.OCc1nccn1Cc1ccccc1
InChIInChI=1S/C15H16Cl3N3O2.C11H12N2O/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;14-9-11-12-6-7-13(11)8-10-4-2-1-3-5-10/h3,5,8-10H,2,4,6-7H2,1H3;1-7,14H,8-9H2
InChIKeyNITMSGRIUJYQBI-UHFFFAOYSA-N
XLogP6.03
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

prop-2-enylbenzene;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 173159544
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CID 70468782
2-amino-2-methylpropanoic acid;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 68991935
[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
cyclohexane;ethyl acetate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70525938
N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide;1-(1-trimethylsilylethoxymethyl)pyridin-4-one
CID 68826389
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
ethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 67840942
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 67854902

Frequently Asked Questions

What is the IUPAC name of (1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The IUPAC name of (1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (CID 70059621) is (1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.
What is the SMILES notation for (1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The canonical SMILES for (1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.OCc1nccn1Cc1ccccc1.
What is the InChIKey of (1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The InChIKey is NITMSGRIUJYQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3N3O2.C11H12N2O/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;14-9-11-12-6-7-13(11)8-10-4-2-1-3-5-10/h3,5,8-10H,2,4,6-7H2,1H3;1-7,14H,8-9H2.
What are the key properties of (1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
(1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide has a molecular weight of 564.90 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylimidazol-2-yl)methanol;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is sourced from PubChem (CID 70059621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).