2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide

C26H33N3O3 — CID 44561006

IUPAC2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C26H33N3O3/c1-4-28(5-2)26(30)20-11-14-24-23(17-20)27-25(29(24)18-22-8-7-15-32-22)16-19-9-12-21(13-10-19)31-6-3/h9-14,17,22H,4-8,15-16,18H2,1-3H3/t22-/m0/s1
InChIKeyOOYWJMMDIGXFRM-QFIPXVFZSA-N
MW435.57 g/mol
LogP4.69
Rot. Bonds9

About 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide

2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 44561006) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID44561006
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C26H33N3O3/c1-4-28(5-2)26(30)20-11-14-24-23(17-20)27-25(29(24)18-22-8-7-15-32-22)16-19-9-12-21(13-10-19)31-6-3/h9-14,17,22H,4-8,15-16,18H2,1-3H3/t22-/m0/s1
InChIKeyOOYWJMMDIGXFRM-QFIPXVFZSA-N
XLogP4.69
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide (CID 44561006) is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is OOYWJMMDIGXFRM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-4-28(5-2)26(30)20-11-14-24-23(17-20)27-25(29(24)18-22-8-7-15-32-22)16-19-9-12-21(13-10-19)31-6-3/h9-14,17,22H,4-8,15-16,18H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 44561006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).