1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one

C21H20N8O — CID 23551358

IUPAC1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one
SMILESC=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCc2nn[nH]n2)c2ccccc21
InChIInChI=1S/C21H20N8O/c1-14(2)29-18-10-6-5-9-17(18)28(21(29)30)13-20-22-15-7-3-4-8-16(15)27(20)12-11-19-23-25-26-24-19/h3-10H,1,11-13H2,2H3,(H,23,24,25,26)
InChIKeyAWMZUBWHRZKEJP-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.45
Rot. Bonds6

About 1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one

1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one (PubChem CID 23551358) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one
PubChem CID23551358
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one
SMILESC=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCc2nn[nH]n2)c2ccccc21
InChIInChI=1S/C21H20N8O/c1-14(2)29-18-10-6-5-9-17(18)28(21(29)30)13-20-22-15-7-3-4-8-16(15)27(20)12-11-19-23-25-26-24-19/h3-10H,1,11-13H2,2H3,(H,23,24,25,26)
InChIKeyAWMZUBWHRZKEJP-UHFFFAOYSA-N
XLogP2.45
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one?
The IUPAC name of 1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one (CID 23551358) is 1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one.
What is the SMILES notation for 1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one is C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCc2nn[nH]n2)c2ccccc21.
What is the InChIKey of 1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one?
The InChIKey is AWMZUBWHRZKEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c1-14(2)29-18-10-6-5-9-17(18)28(21(29)30)13-20-22-15-7-3-4-8-16(15)27(20)12-11-19-23-25-26-24-19/h3-10H,1,11-13H2,2H3,(H,23,24,25,26).
What are the key properties of 1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one?
1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one has a molecular weight of 400.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-en-2-yl-3-[[1-[2-(2H-tetrazol-5-yl)ethyl]benzimidazol-2-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 23551358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).