2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide

C33H26Cl2N4O — CID 121399329

IUPAC2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc5ccccc5c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C33H26Cl2N4O/c1-19-12-29-30(13-20(19)2)39-32(38-29)25(21-8-4-3-5-9-21)18-37-33(40)31-26(34)15-23(16-27(31)35)24-14-22-10-6-7-11-28(22)36-17-24/h3-17,25H,18H2,1-2H3,(H,37,40)(H,38,39)
InChIKeyFIYJAPFEWWFTLR-UHFFFAOYSA-N
MW565.50 g/mol
LogP8.26
Rot. Bonds6

About 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide

2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide (PubChem CID 121399329) has the molecular formula C33H26Cl2N4O and a molecular weight of 565.50 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide
PubChem CID121399329
Molecular FormulaC33H26Cl2N4O
Molecular Weight565.50 g/mol
Exact Mass564.15
IUPAC Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc5ccccc5c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C33H26Cl2N4O/c1-19-12-29-30(13-20(19)2)39-32(38-29)25(21-8-4-3-5-9-21)18-37-33(40)31-26(34)15-23(16-27(31)35)24-14-22-10-6-7-11-28(22)36-17-24/h3-17,25H,18H2,1-2H3,(H,37,40)(H,38,39)
InChIKeyFIYJAPFEWWFTLR-UHFFFAOYSA-N
XLogP8.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide?
The IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide (CID 121399329) is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide?
The canonical SMILES for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide is Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc5ccccc5c4)cc3Cl)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide?
The InChIKey is FIYJAPFEWWFTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2N4O/c1-19-12-29-30(13-20(19)2)39-32(38-29)25(21-8-4-3-5-9-21)18-37-33(40)31-26(34)15-23(16-27(31)35)24-14-22-10-6-7-11-28(22)36-17-24/h3-17,25H,18H2,1-2H3,(H,37,40)(H,38,39).
What are the key properties of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide?
2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide has a molecular weight of 565.50 g/mol, XLogP of 8.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-quinolin-3-ylbenzamide is sourced from PubChem (CID 121399329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).