2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

C25H26N2 — CID 69204606

IUPAC2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESc1ccc(C2=NC3CCCCC3N2)c(CCc2cccc3ccccc23)c1
InChIInChI=1S/C25H26N2/c1-3-12-21-18(8-1)10-7-11-19(21)16-17-20-9-2-4-13-22(20)25-26-23-14-5-6-15-24(23)27-25/h1-4,7-13,23-24H,5-6,14-17H2,(H,26,27)
InChIKeyQEUQZPWJJCZJNG-UHFFFAOYSA-N
MW354.50 g/mol
LogP5.29
Rot. Bonds4

About 2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 69204606) has the molecular formula C25H26N2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID69204606
Molecular FormulaC25H26N2
Molecular Weight354.50 g/mol
Exact Mass354.21
IUPAC Name2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESc1ccc(C2=NC3CCCCC3N2)c(CCc2cccc3ccccc23)c1
InChIInChI=1S/C25H26N2/c1-3-12-21-18(8-1)10-7-11-19(21)16-17-20-9-2-4-13-22(20)25-26-23-14-5-6-15-24(23)27-25/h1-4,7-13,23-24H,5-6,14-17H2,(H,26,27)
InChIKeyQEUQZPWJJCZJNG-UHFFFAOYSA-N
XLogP5.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of 2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 69204606) is 2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for 2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for 2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is c1ccc(C2=NC3CCCCC3N2)c(CCc2cccc3ccccc23)c1.
What is the InChIKey of 2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is QEUQZPWJJCZJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2/c1-3-12-21-18(8-1)10-7-11-19(21)16-17-20-9-2-4-13-22(20)25-26-23-14-5-6-15-24(23)27-25/h1-4,7-13,23-24H,5-6,14-17H2,(H,26,27).
What are the key properties of 2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 354.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-naphthalen-1-ylethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 69204606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).