6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid

C19H22N4O2 — CID 154921771

IUPAC6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid
SMILESCc1c(-n2ccnc2C2CC=CCC2)cc2[nH]cnc2c1C.O=CO
InChIInChI=1S/C18H20N4.CH2O2/c1-12-13(2)17-15(20-11-21-17)10-16(12)22-9-8-19-18(22)14-6-4-3-5-7-14;2-1-3/h3-4,8-11,14H,5-7H2,1-2H3,(H,20,21);1H,(H,2,3)
InChIKeyGNWJHZWDRVPQTQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.89
Rot. Bonds2

About 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid

6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid (PubChem CID 154921771) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid.

Molecular Properties

Compound Name6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid
PubChem CID154921771
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid
SMILESCc1c(-n2ccnc2C2CC=CCC2)cc2[nH]cnc2c1C.O=CO
InChIInChI=1S/C18H20N4.CH2O2/c1-12-13(2)17-15(20-11-21-17)10-16(12)22-9-8-19-18(22)14-6-4-3-5-7-14;2-1-3/h3-4,8-11,14H,5-7H2,1-2H3,(H,20,21);1H,(H,2,3)
InChIKeyGNWJHZWDRVPQTQ-UHFFFAOYSA-N
XLogP3.89
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(1H-Imidazol-1-YL)-7-methyl-1H-benzimidazol-2-YL]-4-[(pyridin-2-ylmethyl)amino]pyridin-2(1H)-one
CID 135530418
3-ethyl-1-[6-(piperidin-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365983
N,N-dimethyl-2-[5-(2-methylimidazol-1-yl)-1H-indol-3-yl]ethanamine
CID 10468253
4-{cis-4-[4-(1H-Indol-3-yl)cyclohexyl]-piperazin-1-yl}-2-methyl-1H-benzimidazole
CID 44568357
1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-indol-6-yl)-1H-benzo[d]imidazol-2-amine
CID 54580924
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-(2-(pyridin-2-yl)ethylamino)pyridin-2(1H)-one
CID 135681778
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-((S)-1-hydroxy-3-phenylpropan-2-ylamino)pyridin-2(1H)-one
CID 136117992
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-((S)-1-hydroxy-3-o-tolylpropan-2-ylamino)pyridin-2(1H)-one
CID 136118003
1-(Indol-5-yl)-5-methylbenzimidazole
CID 21474183
N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(3-methyl-2-pyridinyl)methanamine
CID 28313095
N-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-(1-methylpyrrol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 44524457
4,5-dimethyl-2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-benzimidazole
CID 70723965

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid?
The IUPAC name of 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid (CID 154921771) is 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid.
What is the SMILES notation for 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid?
The canonical SMILES for 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid is Cc1c(-n2ccnc2C2CC=CCC2)cc2[nH]cnc2c1C.O=CO.
What is the InChIKey of 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid?
The InChIKey is GNWJHZWDRVPQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4.CH2O2/c1-12-13(2)17-15(20-11-21-17)10-16(12)22-9-8-19-18(22)14-6-4-3-5-7-14;2-1-3/h3-4,8-11,14H,5-7H2,1-2H3,(H,20,21);1H,(H,2,3).
What are the key properties of 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid?
6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid has a molecular weight of 338.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid is sourced from PubChem (CID 154921771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).