1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole

C41H39N5O — CID 73292021

IUPAC1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
SMILESCc1cccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)c1
InChIInChI=1S/C41H39N5O/c1-29-10-9-11-30(26-29)27-45-37-16-7-5-14-35(37)43-40(45)33-18-20-34(21-19-33)47-28-39(31-22-24-42-25-23-31)46-38-17-8-6-15-36(38)44-41(46)32-12-3-2-4-13-32/h2-21,26,31,39,42H,22-25,27-28H2,1H3
InChIKeyBIGUAKCWPJNGCV-UHFFFAOYSA-N
MW617.80 g/mol
LogP8.70
Rot. Bonds9

About 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole

1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole (PubChem CID 73292021) has the molecular formula C41H39N5O and a molecular weight of 617.80 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
PubChem CID73292021
Molecular FormulaC41H39N5O
Molecular Weight617.80 g/mol
Exact Mass617.32
IUPAC Name1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
SMILESCc1cccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)c1
InChIInChI=1S/C41H39N5O/c1-29-10-9-11-30(26-29)27-45-37-16-7-5-14-35(37)43-40(45)33-18-20-34(21-19-33)47-28-39(31-22-24-42-25-23-31)46-38-17-8-6-15-36(38)44-41(46)32-12-3-2-4-13-32/h2-21,26,31,39,42H,22-25,27-28H2,1H3
InChIKeyBIGUAKCWPJNGCV-UHFFFAOYSA-N
XLogP8.70
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]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 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
The IUPAC name of 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole (CID 73292021) is 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole is Cc1cccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
The InChIKey is BIGUAKCWPJNGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N5O/c1-29-10-9-11-30(26-29)27-45-37-16-7-5-14-35(37)43-40(45)33-18-20-34(21-19-33)47-28-39(31-22-24-42-25-23-31)46-38-17-8-6-15-36(38)44-41(46)32-12-3-2-4-13-32/h2-21,26,31,39,42H,22-25,27-28H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole has a molecular weight of 617.80 g/mol, XLogP of 8.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole is sourced from PubChem (CID 73292021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).