6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine

C35H40N6O — CID 69287717

About 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine

6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 69287717) has the molecular formula C35H40N6O and a molecular weight of 560.75 g/mol. Its IUPAC name is 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine
• PubChem CID: 69287717
• Molecular Formula: C35H40N6O
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.33
• IUPAC Name: 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine
• SMILES: CC(c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C35H40N6O/c1-25(41-21-19-40(20-22-41)24-26-11-6-5-7-12-26)27-16-17-29-31(23-27)39-34(37-29)38-30-14-10-18-36-33(30)42-32-15-9-8-13-28(32)35(2,3)4/h5-18,23,25H,19-22,24H2,1-4H3,(H2,37,38,39)
• InChIKey: TWHYXJBVWNHKPP-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine?

The IUPAC name of 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine (CID 69287717) is 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine.

What is the SMILES notation for 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine?

The canonical SMILES for 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine is CC(c1ccc2nc(Nc3cccnc3Oc3ccccc3C(C)(C)C)[nH]c2c1)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine?

The InChIKey is TWHYXJBVWNHKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O/c1-25(41-21-19-40(20-22-41)24-26-11-6-5-7-12-26)27-16-17-29-31(23-27)39-34(37-29)38-30-14-10-18-36-33(30)42-32-15-9-8-13-28(32)35(2,3)4/h5-18,23,25H,19-22,24H2,1-4H3,(H2,37,38,39).

What are the key properties of 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine?

6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 560.75 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 69287717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).