2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane

C63H57N11 — CID 158174166

IUPAC2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane
SMILESC.CCn1c(-c2ccccc2-c2cccc(NCC#N)c2)nc(-c2ccccc2)c1-c1ccccc1.CCn1c(-c2ccccc2-c2cccc(NCc3nn[nH]n3)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H27N7.C31H26N4.CH4/c1-2-38-30(23-14-7-4-8-15-23)29(22-12-5-3-6-13-22)33-31(38)27-19-10-9-18-26(27)24-16-11-17-25(20-24)32-21-28-34-36-37-35-28;1-2-35-30(24-14-7-4-8-15-24)29(23-12-5-3-6-13-23)34-31(35)28-19-10-9-18-27(28)25-16-11-17-26(22-25)33-21-20-32;/h3-20,32H,2,21H2,1H3,(H,34,35,36,37);3-19,22,33H,2,21H2,1H3;1H4
InChIKeyFXUODFZTHMUFHG-UHFFFAOYSA-N
MW968.23 g/mol
LogP14.84
Rot. Bonds15

About 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane

2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane (PubChem CID 158174166) has the molecular formula C63H57N11 and a molecular weight of 968.23 g/mol. Its IUPAC name is 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane.

Molecular Properties

Compound Name2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane
PubChem CID158174166
Molecular FormulaC63H57N11
Molecular Weight968.23 g/mol
Exact Mass967.48
IUPAC Name2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane
SMILESC.CCn1c(-c2ccccc2-c2cccc(NCC#N)c2)nc(-c2ccccc2)c1-c1ccccc1.CCn1c(-c2ccccc2-c2cccc(NCc3nn[nH]n3)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H27N7.C31H26N4.CH4/c1-2-38-30(23-14-7-4-8-15-23)29(22-12-5-3-6-13-22)33-31(38)27-19-10-9-18-26(27)24-16-11-17-25(20-24)32-21-28-34-36-37-35-28;1-2-35-30(24-14-7-4-8-15-24)29(23-12-5-3-6-13-23)34-31(35)28-19-10-9-18-27(28)25-16-11-17-26(22-25)33-21-20-32;/h3-20,32H,2,21H2,1H3,(H,34,35,36,37);3-19,22,33H,2,21H2,1H3;1H4
InChIKeyFXUODFZTHMUFHG-UHFFFAOYSA-N
XLogP14.84
TPSA137.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.23
LogP ≤ 514.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane with MolForge

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Related Compounds

5-(2-bromophenyl)-1-ethyl-2,3-diphenylpyrrole;3-[2-(1-ethyl-4,5-diphenylpyrrol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline
CID 159724676
2-(2-bromophenyl)-1-ethyl-4,5-diphenylimidazole
CID 20577238
2-[2-(2-bromophenyl)-4,5-diphenylimidazol-1-yl]acetic acid;2-[3-[2-[1-(carboxymethyl)-4,5-diphenylimidazol-2-yl]phenyl]anilino]acetic acid;methane
CID 159380134
3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)phenyl]aniline
CID 20577315
2-(4-bromophenyl)-1-ethyl-4,5-diphenylimidazole
CID 11825610
2-[2-[2-(3-aminophenyl)phenyl]-4,5-diphenylimidazol-1-yl]ethanol
CID 20577222
1-[3-(2H-tetrazol-5-ylmethylamino)phenyl]ethanone
CID 83705193
2-[3-[2-[1-(2-fluoroethyl)-4,5-diphenylimidazol-2-yl]phenyl]phenoxy]acetic acid
CID 20577249
3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 75386438
N-[(2-ethylpyrazol-3-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
CID 115879496
6-(2H-tetrazol-5-ylmethylamino)pyridine-2-carbonitrile
CID 64589167
2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 62502767

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane?
The IUPAC name of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane (CID 158174166) is 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane.
What is the SMILES notation for 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane?
The canonical SMILES for 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane is C.CCn1c(-c2ccccc2-c2cccc(NCC#N)c2)nc(-c2ccccc2)c1-c1ccccc1.CCn1c(-c2ccccc2-c2cccc(NCc3nn[nH]n3)c2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane?
The InChIKey is FXUODFZTHMUFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7.C31H26N4.CH4/c1-2-38-30(23-14-7-4-8-15-23)29(22-12-5-3-6-13-22)33-31(38)27-19-10-9-18-26(27)24-16-11-17-25(20-24)32-21-28-34-36-37-35-28;1-2-35-30(24-14-7-4-8-15-24)29(23-12-5-3-6-13-23)34-31(35)28-19-10-9-18-27(28)25-16-11-17-26(22-25)33-21-20-32;/h3-20,32H,2,21H2,1H3,(H,34,35,36,37);3-19,22,33H,2,21H2,1H3;1H4.
What are the key properties of 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane?
2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane has a molecular weight of 968.23 g/mol, XLogP of 14.84, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]anilino]acetonitrile;3-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)phenyl]-N-(2H-tetrazol-5-ylmethyl)aniline;methane is sourced from PubChem (CID 158174166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).