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

C41H39N5O — CID 73292022

IUPAC1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
SMILESCc1ccccc1Cn1c(-c2ccc(OCC(C3CCNCC3)n3c(-c4ccccc4)nc4ccccc43)cc2)nc2ccccc21
InChIInChI=1S/C41H39N5O/c1-29-11-5-6-14-33(29)27-45-37-17-9-7-15-35(37)43-40(45)32-19-21-34(22-20-32)47-28-39(30-23-25-42-26-24-30)46-38-18-10-8-16-36(38)44-41(46)31-12-3-2-4-13-31/h2-22,30,39,42H,23-28H2,1H3
InChIKeyNXAQPEKVXCFKQO-UHFFFAOYSA-N
MW617.80 g/mol
LogP8.70
Rot. Bonds9

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

1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole (PubChem CID 73292022) has the molecular formula C41H39N5O and a molecular weight of 617.80 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
PubChem CID73292022
Molecular FormulaC41H39N5O
Molecular Weight617.80 g/mol
Exact Mass617.32
IUPAC Name1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
SMILESCc1ccccc1Cn1c(-c2ccc(OCC(C3CCNCC3)n3c(-c4ccccc4)nc4ccccc43)cc2)nc2ccccc21
InChIInChI=1S/C41H39N5O/c1-29-11-5-6-14-33(29)27-45-37-17-9-7-15-35(37)43-40(45)32-19-21-34(22-20-32)47-28-39(30-23-25-42-26-24-30)46-38-18-10-8-16-36(38)44-41(46)31-12-3-2-4-13-31/h2-22,30,39,42H,23-28H2,1H3
InChIKeyNXAQPEKVXCFKQO-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
The IUPAC name of 1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole (CID 73292022) is 1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole is Cc1ccccc1Cn1c(-c2ccc(OCC(C3CCNCC3)n3c(-c4ccccc4)nc4ccccc43)cc2)nc2ccccc21.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
The InChIKey is NXAQPEKVXCFKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N5O/c1-29-11-5-6-14-33(29)27-45-37-17-9-7-15-35(37)43-40(45)32-19-21-34(22-20-32)47-28-39(30-23-25-42-26-24-30)46-38-18-10-8-16-36(38)44-41(46)31-12-3-2-4-13-31/h2-22,30,39,42H,23-28H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole?
1-[(2-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-[(2-methylphenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole is sourced from PubChem (CID 73292022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).