N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide

C27H29N3O4 — CID 17008426

IUPACN-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nc3ccccc3n2CCOc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C27H29N3O4/c1-18-13-19(2)15-21(14-18)34-12-11-30-23-8-6-5-7-22(23)29-26(30)17-28-27(31)20-9-10-24(32-3)25(16-20)33-4/h5-10,13-16H,11-12,17H2,1-4H3,(H,28,31)
InChIKeyXOBBQDHAHQGAJB-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.68
Rot. Bonds9

About N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide

N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 17008426) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID17008426
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nc3ccccc3n2CCOc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C27H29N3O4/c1-18-13-19(2)15-21(14-18)34-12-11-30-23-8-6-5-7-22(23)29-26(30)17-28-27(31)20-9-10-24(32-3)25(16-20)33-4/h5-10,13-16H,11-12,17H2,1-4H3,(H,28,31)
InChIKeyXOBBQDHAHQGAJB-UHFFFAOYSA-N
XLogP4.68
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008425
N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide
CID 17007684
N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007335
3,4,5-trimethoxy-N-[[1-(2-phenoxyethyl)benzimidazol-2-yl]methyl]benzamide
CID 17008563
methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17008513
4-methoxy-N-[[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008749
N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008460
3,4-dimethoxy-N-[(1-phenacylbenzimidazol-2-yl)methyl]benzamide
CID 17008517
N-[[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
CID 17007160
4-bromo-N-[[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009198
3,4-dimethoxy-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976904
N-[[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17006993

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide (CID 17008426) is N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2nc3ccccc3n2CCOc2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is XOBBQDHAHQGAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18-13-19(2)15-21(14-18)34-12-11-30-23-8-6-5-7-22(23)29-26(30)17-28-27(31)20-9-10-24(32-3)25(16-20)33-4/h5-10,13-16H,11-12,17H2,1-4H3,(H,28,31).
What are the key properties of N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide?
N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 459.55 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 17008426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).