2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide

C26H32N4O3 — CID 42164981

IUPAC2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide
SMILESCCC(=O)Nc1cc(C(=O)N(CC)C[C@H]2CCCO2)c2c(c1)nc(Cc1ccccc1)n2C
InChIInChI=1S/C26H32N4O3/c1-4-24(31)27-19-15-21(26(32)30(5-2)17-20-12-9-13-33-20)25-22(16-19)28-23(29(25)3)14-18-10-7-6-8-11-18/h6-8,10-11,15-16,20H,4-5,9,12-14,17H2,1-3H3,(H,27,31)/t20-/m1/s1
InChIKeyJUQWUPJDTRGEAL-HXUWFJFHSA-N
MW448.57 g/mol
LogP4.15
Rot. Bonds8

About 2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide

2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide (PubChem CID 42164981) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide
PubChem CID42164981
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide
SMILESCCC(=O)Nc1cc(C(=O)N(CC)C[C@H]2CCCO2)c2c(c1)nc(Cc1ccccc1)n2C
InChIInChI=1S/C26H32N4O3/c1-4-24(31)27-19-15-21(26(32)30(5-2)17-20-12-9-13-33-20)25-22(16-19)28-23(29(25)3)14-18-10-7-6-8-11-18/h6-8,10-11,15-16,20H,4-5,9,12-14,17H2,1-3H3,(H,27,31)/t20-/m1/s1
InChIKeyJUQWUPJDTRGEAL-HXUWFJFHSA-N
XLogP4.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide (CID 42164981) is 2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide is CCC(=O)Nc1cc(C(=O)N(CC)C[C@H]2CCCO2)c2c(c1)nc(Cc1ccccc1)n2C.
What is the InChIKey of 2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide?
The InChIKey is JUQWUPJDTRGEAL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-4-24(31)27-19-15-21(26(32)30(5-2)17-20-12-9-13-33-20)25-22(16-19)28-23(29(25)3)14-18-10-7-6-8-11-18/h6-8,10-11,15-16,20H,4-5,9,12-14,17H2,1-3H3,(H,27,31)/t20-/m1/s1.
What are the key properties of 2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide?
2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide is sourced from PubChem (CID 42164981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).