2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol

C22H16N4O — CID 136998821

IUPAC2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
InChIInChI=1S/C22H16N4O/c27-21-8-4-2-6-16(21)22-25-19-10-9-14(13-20(19)26-22)24-18-11-12-23-17-7-3-1-5-15(17)18/h1-13,27H,(H,23,24)(H,25,26)
InChIKeyXOOYCHXGVIYBRZ-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.23
Rot. Bonds3

About 2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol

2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol (PubChem CID 136998821) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol
PubChem CID136998821
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1
InChIInChI=1S/C22H16N4O/c27-21-8-4-2-6-16(21)22-25-19-10-9-14(13-20(19)26-22)24-18-11-12-23-17-7-3-1-5-15(17)18/h1-13,27H,(H,23,24)(H,25,26)
InChIKeyXOOYCHXGVIYBRZ-UHFFFAOYSA-N
XLogP5.23
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol?
The IUPAC name of 2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol (CID 136998821) is 2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol is Oc1ccccc1-c1nc2ccc(Nc3ccnc4ccccc34)cc2[nH]1.
What is the InChIKey of 2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol?
The InChIKey is XOOYCHXGVIYBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c27-21-8-4-2-6-16(21)22-25-19-10-9-14(13-20(19)26-22)24-18-11-12-23-17-7-3-1-5-15(17)18/h1-13,27H,(H,23,24)(H,25,26).
What are the key properties of 2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol?
2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol has a molecular weight of 352.40 g/mol, XLogP of 5.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(quinolin-4-ylamino)-1H-benzimidazol-2-yl]phenol is sourced from PubChem (CID 136998821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).