2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

C32H39N3O3 — CID 3738589

IUPAC2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCOCN(C(=O)Cn1c(COc2ccc(C(C)(C)C)cc2)nc2ccccc21)c1c(C)cccc1CC
InChIInChI=1S/C32H39N3O3/c1-7-24-13-11-12-23(3)31(24)35(22-37-8-2)30(36)20-34-28-15-10-9-14-27(28)33-29(34)21-38-26-18-16-25(17-19-26)32(4,5)6/h9-19H,7-8,20-22H2,1-6H3
InChIKeyMXTFMYPARFPZAF-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.81
Rot. Bonds10

About 2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 3738589) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID3738589
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCOCN(C(=O)Cn1c(COc2ccc(C(C)(C)C)cc2)nc2ccccc21)c1c(C)cccc1CC
InChIInChI=1S/C32H39N3O3/c1-7-24-13-11-12-23(3)31(24)35(22-37-8-2)30(36)20-34-28-15-10-9-14-27(28)33-29(34)21-38-26-18-16-25(17-19-26)32(4,5)6/h9-19H,7-8,20-22H2,1-6H3
InChIKeyMXTFMYPARFPZAF-UHFFFAOYSA-N
XLogP6.81
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 2904617
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(naphthalen-1-ylmethyl)benzimidazol-1-yl]acetamide
CID 4610410
N-(2,6-diethylphenyl)-N-(methoxymethyl)-2-[2-[(4-methoxyphenoxy)methyl]benzimidazol-1-yl]acetamide
CID 23905961
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(1-phenoxyethyl)benzimidazol-1-yl]acetamide
CID 18877755
2-[2-[2-(4-chlorophenyl)ethenyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 3948128
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-ethyl-N-phenylacetamide
CID 16997147
N-benzyl-2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-cyclohexylacetamide
CID 16998804
2-[(4-tert-butylphenoxy)methyl]-1-[(2-fluorophenyl)methyl]benzimidazole
CID 16998729
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetamide
CID 4671721
2-(2-butylbenzimidazol-1-yl)-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 5089305
2-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16998268
2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 3848445

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide (CID 3738589) is 2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide is CCOCN(C(=O)Cn1c(COc2ccc(C(C)(C)C)cc2)nc2ccccc21)c1c(C)cccc1CC.
What is the InChIKey of 2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is MXTFMYPARFPZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-7-24-13-11-12-23(3)31(24)35(22-37-8-2)30(36)20-34-28-15-10-9-14-27(28)33-29(34)21-38-26-18-16-25(17-19-26)32(4,5)6/h9-19H,7-8,20-22H2,1-6H3.
What are the key properties of 2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 513.68 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 3738589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).