2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole

C24H22N6 — CID 50959483

IUPAC2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(-c2c(-c3ccccc3)ncn2CCc2cnc[nH]2)nc2ccccc21
InChIInChI=1S/C24H22N6/c1-2-13-30-21-11-7-6-10-20(21)28-24(30)23-22(18-8-4-3-5-9-18)27-17-29(23)14-12-19-15-25-16-26-19/h2-11,15-17H,1,12-14H2,(H,25,26)
InChIKeyXWTZJFQYINASFR-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.72
Rot. Bonds7

About 2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole

2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole (PubChem CID 50959483) has the molecular formula C24H22N6 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole
PubChem CID50959483
Molecular FormulaC24H22N6
Molecular Weight394.48 g/mol
Exact Mass394.19
IUPAC Name2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(-c2c(-c3ccccc3)ncn2CCc2cnc[nH]2)nc2ccccc21
InChIInChI=1S/C24H22N6/c1-2-13-30-21-11-7-6-10-20(21)28-24(30)23-22(18-8-4-3-5-9-18)27-17-29(23)14-12-19-15-25-16-26-19/h2-11,15-17H,1,12-14H2,(H,25,26)
InChIKeyXWTZJFQYINASFR-UHFFFAOYSA-N
XLogP4.72
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]pyridine
CID 50957636
3-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]quinoline
CID 50977151
3-phenyl-1-prop-2-enylquinoxalin-2-one
CID 67231173
(4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95727621
2-(4-tert-butylphenyl)-1-prop-2-enylbenzimidazole
CID 84571434
2-(4-ethylphenyl)-1-prop-2-enylbenzimidazole
CID 169224537
2-[2-[4-phenyl-5-(1-prop-2-enylpyrazol-4-yl)imidazol-1-yl]ethyl]pyridine
CID 50976189
2-(2,4-dimethylphenyl)-1-prop-2-enylbenzimidazole
CID 16987511
2-fluoro-1-prop-2-enylbenzimidazole
CID 70361625
3-(3-methylphenyl)-1-prop-2-enylquinoxalin-2-one
CID 158009502
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
2-methyl-1-prop-2-enylbenzimidazole;vanadium;trichloride
CID 173061092

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole?
The IUPAC name of 2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole (CID 50959483) is 2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole?
The canonical SMILES for 2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole is C=CCn1c(-c2c(-c3ccccc3)ncn2CCc2cnc[nH]2)nc2ccccc21.
What is the InChIKey of 2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole?
The InChIKey is XWTZJFQYINASFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6/c1-2-13-30-21-11-7-6-10-20(21)28-24(30)23-22(18-8-4-3-5-9-18)27-17-29(23)14-12-19-15-25-16-26-19/h2-11,15-17H,1,12-14H2,(H,25,26).
What are the key properties of 2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole?
2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole has a molecular weight of 394.48 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 50959483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).