propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate

C20H21N3O4 — CID 21008850

IUPACpropan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
SMILESCC(C)OC(=O)c1ccc(OCC(=O)NCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H21N3O4/c1-13(2)27-20(25)14-7-9-15(10-8-14)26-12-19(24)21-11-18-22-16-5-3-4-6-17(16)23-18/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQJDNYPONNJVGBY-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.82
Rot. Bonds7

About propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate

propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate (PubChem CID 21008850) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
PubChem CID21008850
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namepropan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
SMILESCC(C)OC(=O)c1ccc(OCC(=O)NCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H21N3O4/c1-13(2)27-20(25)14-7-9-15(10-8-14)26-12-19(24)21-11-18-22-16-5-3-4-6-17(16)23-18/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQJDNYPONNJVGBY-UHFFFAOYSA-N
XLogP2.82
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate?
The IUPAC name of propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate (CID 21008850) is propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate is CC(C)OC(=O)c1ccc(OCC(=O)NCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate?
The InChIKey is QJDNYPONNJVGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13(2)27-20(25)14-7-9-15(10-8-14)26-12-19(24)21-11-18-22-16-5-3-4-6-17(16)23-18/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate?
propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate has a molecular weight of 367.41 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 21008850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).