4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole

C39H47N5O — CID 161371039

IUPAC4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole
SMILESCC(=CCn1c(C)nc2ccccc21)CCC=NOCc1ccccc1.CC=CCCC(C)=CCn1c(C)nc2ccccc21
InChIInChI=1S/C22H25N3O.C17H22N2/c1-18(9-8-15-23-26-17-20-10-4-3-5-11-20)14-16-25-19(2)24-21-12-6-7-13-22(21)25;1-4-5-6-9-14(2)12-13-19-15(3)18-16-10-7-8-11-17(16)19/h3-7,10-15H,8-9,16-17H2,1-2H3;4-5,7-8,10-12H,6,9,13H2,1-3H3
InChIKeyVQLPEHGCLAHDOC-UHFFFAOYSA-N
MW601.84 g/mol
LogP9.92
Rot. Bonds13

About 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole

4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole (PubChem CID 161371039) has the molecular formula C39H47N5O and a molecular weight of 601.84 g/mol. Its IUPAC name is 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole.

Molecular Properties

Compound Name4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole
PubChem CID161371039
Molecular FormulaC39H47N5O
Molecular Weight601.84 g/mol
Exact Mass601.38
IUPAC Name4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole
SMILESCC(=CCn1c(C)nc2ccccc21)CCC=NOCc1ccccc1.CC=CCCC(C)=CCn1c(C)nc2ccccc21
InChIInChI=1S/C22H25N3O.C17H22N2/c1-18(9-8-15-23-26-17-20-10-4-3-5-11-20)14-16-25-19(2)24-21-12-6-7-13-22(21)25;1-4-5-6-9-14(2)12-13-19-15(3)18-16-10-7-8-11-17(16)19/h3-7,10-15H,8-9,16-17H2,1-2H3;4-5,7-8,10-12H,6,9,13H2,1-3H3
InChIKeyVQLPEHGCLAHDOC-UHFFFAOYSA-N
XLogP9.92
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.84
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole?
The IUPAC name of 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole (CID 161371039) is 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole.
What is the SMILES notation for 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole?
The canonical SMILES for 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole is CC(=CCn1c(C)nc2ccccc21)CCC=NOCc1ccccc1.CC=CCCC(C)=CCn1c(C)nc2ccccc21.
What is the InChIKey of 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole?
The InChIKey is VQLPEHGCLAHDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O.C17H22N2/c1-18(9-8-15-23-26-17-20-10-4-3-5-11-20)14-16-25-19(2)24-21-12-6-7-13-22(21)25;1-4-5-6-9-14(2)12-13-19-15(3)18-16-10-7-8-11-17(16)19/h3-7,10-15H,8-9,16-17H2,1-2H3;4-5,7-8,10-12H,6,9,13H2,1-3H3.
What are the key properties of 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole?
4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole has a molecular weight of 601.84 g/mol, XLogP of 9.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-methylbenzimidazol-1-yl)-N-phenylmethoxyhex-4-en-1-imine;2-methyl-1-(3-methylocta-2,6-dienyl)benzimidazole is sourced from PubChem (CID 161371039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).