methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

C28H29N5O3 — CID 15956502

IUPACmethyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1c(=O)n(Cc2nc3ccccc3n2CCN(C)C)c2ccccc21
InChIInChI=1S/C28H29N5O3/c1-30(2)16-17-31-23-13-7-6-12-22(23)29-26(31)19-33-25-15-9-8-14-24(25)32(28(33)35)18-20-10-4-5-11-21(20)27(34)36-3/h4-15H,16-19H2,1-3H3
InChIKeyMEZQYCPNJOAOGS-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.60
Rot. Bonds8

About methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (PubChem CID 15956502) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
PubChem CID15956502
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Namemethyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1c(=O)n(Cc2nc3ccccc3n2CCN(C)C)c2ccccc21
InChIInChI=1S/C28H29N5O3/c1-30(2)16-17-31-23-13-7-6-12-22(23)29-26(31)19-33-25-15-9-8-14-24(25)32(28(33)35)18-20-10-4-5-11-21(20)27(34)36-3/h4-15H,16-19H2,1-3H3
InChIKeyMEZQYCPNJOAOGS-UHFFFAOYSA-N
XLogP3.60
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (CID 15956502) is methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1c(=O)n(Cc2nc3ccccc3n2CCN(C)C)c2ccccc21.
What is the InChIKey of methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The InChIKey is MEZQYCPNJOAOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-30(2)16-17-31-23-13-7-6-12-22(23)29-26(31)19-33-25-15-9-8-14-24(25)32(28(33)35)18-20-10-4-5-11-21(20)27(34)36-3/h4-15H,16-19H2,1-3H3.
What are the key properties of methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate has a molecular weight of 483.57 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 15956502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).