4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid

C27H27N5O3 — CID 15956500

IUPAC4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESCN(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)O)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C27H27N5O3/c1-29(2)15-16-30-22-8-4-3-7-21(22)28-25(30)18-32-24-10-6-5-9-23(24)31(27(32)35)17-19-11-13-20(14-12-19)26(33)34/h3-14H,15-18H2,1-2H3,(H,33,34)
InChIKeyWSMJTQNEXVLTHD-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.51
Rot. Bonds8

About 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid

4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 15956500) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
PubChem CID15956500
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESCN(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)O)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C27H27N5O3/c1-29(2)15-16-30-22-8-4-3-7-21(22)28-25(30)18-32-24-10-6-5-9-23(24)31(27(32)35)17-19-11-13-20(14-12-19)26(33)34/h3-14H,15-18H2,1-2H3,(H,33,34)
InChIKeyWSMJTQNEXVLTHD-UHFFFAOYSA-N
XLogP3.51
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid (CID 15956500) is 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid is CN(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)O)cc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is WSMJTQNEXVLTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-29(2)15-16-30-22-8-4-3-7-21(22)28-25(30)18-32-24-10-6-5-9-23(24)31(27(32)35)17-19-11-13-20(14-12-19)26(33)34/h3-14H,15-18H2,1-2H3,(H,33,34).
What are the key properties of 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 469.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 15956500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).