N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide

C26H27N3O4 — CID 36515647

IUPACN-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide
SMILESCCOc1cc(C(=O)N(C)Cc2nc3ccccc3[nH]2)ccc1OCCOc1ccccc1
InChIInChI=1S/C26H27N3O4/c1-3-31-24-17-19(13-14-23(24)33-16-15-32-20-9-5-4-6-10-20)26(30)29(2)18-25-27-21-11-7-8-12-22(21)28-25/h4-14,17H,3,15-16,18H2,1-2H3,(H,27,28)
InChIKeyVLHOQGNLIXUBNG-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.69
Rot. Bonds10

About N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide

N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide (PubChem CID 36515647) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide
PubChem CID36515647
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide
SMILESCCOc1cc(C(=O)N(C)Cc2nc3ccccc3[nH]2)ccc1OCCOc1ccccc1
InChIInChI=1S/C26H27N3O4/c1-3-31-24-17-19(13-14-23(24)33-16-15-32-20-9-5-4-6-10-20)26(30)29(2)18-25-27-21-11-7-8-12-22(21)28-25/h4-14,17H,3,15-16,18H2,1-2H3,(H,27,28)
InChIKeyVLHOQGNLIXUBNG-UHFFFAOYSA-N
XLogP4.69
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide (CID 36515647) is N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide is CCOc1cc(C(=O)N(C)Cc2nc3ccccc3[nH]2)ccc1OCCOc1ccccc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide?
The InChIKey is VLHOQGNLIXUBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-31-24-17-19(13-14-23(24)33-16-15-32-20-9-5-4-6-10-20)26(30)29(2)18-25-27-21-11-7-8-12-22(21)28-25/h4-14,17H,3,15-16,18H2,1-2H3,(H,27,28).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide?
N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide has a molecular weight of 445.52 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-3-ethoxy-N-methyl-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 36515647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).