ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate

C23H25Cl2N3O3 — CID 77014348

IUPACethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate
SMILESCCCC(C(=O)NCC(=O)OCC)n1c(Cc2ccccc2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C23H25Cl2N3O3/c1-3-8-19(23(30)26-14-22(29)31-4-2)28-20-13-17(25)16(24)12-18(20)27-21(28)11-15-9-6-5-7-10-15/h5-7,9-10,12-13,19H,3-4,8,11,14H2,1-2H3,(H,26,30)
InChIKeyNJKINVSSHGFKCS-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.95
Rot. Bonds9

About ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate

ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate (PubChem CID 77014348) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate
PubChem CID77014348
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Nameethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate
SMILESCCCC(C(=O)NCC(=O)OCC)n1c(Cc2ccccc2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C23H25Cl2N3O3/c1-3-8-19(23(30)26-14-22(29)31-4-2)28-20-13-17(25)16(24)12-18(20)27-21(28)11-15-9-6-5-7-10-15/h5-7,9-10,12-13,19H,3-4,8,11,14H2,1-2H3,(H,26,30)
InChIKeyNJKINVSSHGFKCS-UHFFFAOYSA-N
XLogP4.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate?
The IUPAC name of ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate (CID 77014348) is ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate.
What is the SMILES notation for ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate?
The canonical SMILES for ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate is CCCC(C(=O)NCC(=O)OCC)n1c(Cc2ccccc2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate?
The InChIKey is NJKINVSSHGFKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-3-8-19(23(30)26-14-22(29)31-4-2)28-20-13-17(25)16(24)12-18(20)27-21(28)11-15-9-6-5-7-10-15/h5-7,9-10,12-13,19H,3-4,8,11,14H2,1-2H3,(H,26,30).
What are the key properties of ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate?
ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate has a molecular weight of 462.38 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-benzyl-5,6-dichlorobenzimidazol-1-yl)pentanoylamino]acetate is sourced from PubChem (CID 77014348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).