2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide

C30H35N3O3 — CID 16971352

IUPAC2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
SMILESCCc1ccc(OCCCCn2c(CNC(=O)COc3cc(C)ccc3C)nc3ccccc32)cc1
InChIInChI=1S/C30H35N3O3/c1-4-24-13-15-25(16-14-24)35-18-8-7-17-33-27-10-6-5-9-26(27)32-29(33)20-31-30(34)21-36-28-19-22(2)11-12-23(28)3/h5-6,9-16,19H,4,7-8,17-18,20-21H2,1-3H3,(H,31,34)
InChIKeyMTRLJWOXBJNDNT-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.77
Rot. Bonds12

About 2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide

2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide (PubChem CID 16971352) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
PubChem CID16971352
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
SMILESCCc1ccc(OCCCCn2c(CNC(=O)COc3cc(C)ccc3C)nc3ccccc32)cc1
InChIInChI=1S/C30H35N3O3/c1-4-24-13-15-25(16-14-24)35-18-8-7-17-33-27-10-6-5-9-26(27)32-29(33)20-31-30(34)21-36-28-19-22(2)11-12-23(28)3/h5-6,9-16,19H,4,7-8,17-18,20-21H2,1-3H3,(H,31,34)
InChIKeyMTRLJWOXBJNDNT-UHFFFAOYSA-N
XLogP5.77
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 16971175
2-(2,5-dimethylphenoxy)-N-[[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 16971317
N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16978720
2-(2,5-dimethylphenoxy)-N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978697
N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16986657
2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993088
2-(2,5-dimethylphenoxy)-N-[2-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]acetamide
CID 16978700
N-[2-(1-butylbenzimidazol-2-yl)ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16978605
2-(2,5-dimethylphenoxy)-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978686
ethyl 2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]acetate
CID 16971379
2-(2,5-dimethylphenoxy)-N-[(1-prop-2-ynylbenzimidazol-2-yl)methyl]acetamide
CID 16971234
N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
CID 17007205

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide (CID 16971352) is 2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide is CCc1ccc(OCCCCn2c(CNC(=O)COc3cc(C)ccc3C)nc3ccccc32)cc1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?
The InChIKey is MTRLJWOXBJNDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-4-24-13-15-25(16-14-24)35-18-8-7-17-33-27-10-6-5-9-26(27)32-29(33)20-31-30(34)21-36-28-19-22(2)11-12-23(28)3/h5-6,9-16,19H,4,7-8,17-18,20-21H2,1-3H3,(H,31,34).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?
2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide is sourced from PubChem (CID 16971352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).