ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate

C22H20ClN5O3 — CID 172965260

IUPACethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate
SMILES[2H]C([2H])([2H])n1c(/C(Cl)=N/c2ccc(C#N)cc2)nc2cc(C(=O)NCCC(=O)OCC)ccc21
InChIInChI=1S/C22H20ClN5O3/c1-3-31-19(29)10-11-25-22(30)15-6-9-18-17(12-15)27-21(28(18)2)20(23)26-16-7-4-14(13-24)5-8-16/h4-9,12H,3,10-11H2,1-2H3,(H,25,30)/b26-20-/i2D3
InChIKeyXJGSOPRDRVUAKQ-GEPCZGNKSA-N
MW440.91 g/mol
LogP3.45
Rot. Bonds8

About ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate

ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate (PubChem CID 172965260) has the molecular formula C22H20ClN5O3 and a molecular weight of 440.91 g/mol. Its IUPAC name is ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate
PubChem CID172965260
Molecular FormulaC22H20ClN5O3
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Nameethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate
SMILES[2H]C([2H])([2H])n1c(/C(Cl)=N/c2ccc(C#N)cc2)nc2cc(C(=O)NCCC(=O)OCC)ccc21
InChIInChI=1S/C22H20ClN5O3/c1-3-31-19(29)10-11-25-22(30)15-6-9-18-17(12-15)27-21(28(18)2)20(23)26-16-7-4-14(13-24)5-8-16/h4-9,12H,3,10-11H2,1-2H3,(H,25,30)/b26-20-/i2D3
InChIKeyXJGSOPRDRVUAKQ-GEPCZGNKSA-N
XLogP3.45
TPSA109.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate (CID 172965260) is ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate is [2H]C([2H])([2H])n1c(/C(Cl)=N/c2ccc(C#N)cc2)nc2cc(C(=O)NCCC(=O)OCC)ccc21.
What is the InChIKey of ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is XJGSOPRDRVUAKQ-GEPCZGNKSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-3-31-19(29)10-11-25-22(30)15-6-9-18-17(12-15)27-21(28(18)2)20(23)26-16-7-4-14(13-24)5-8-16/h4-9,12H,3,10-11H2,1-2H3,(H,25,30)/b26-20-/i2D3.
What are the key properties of ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate?
ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 440.91 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 172965260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).