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

C28H31N3O2 — CID 17007205

IUPACN-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C28H31N3O2/c1-20-11-14-23(15-12-20)28(32)29-19-27-30-24-8-4-5-9-25(24)31(27)16-6-7-17-33-26-18-21(2)10-13-22(26)3/h4-5,8-15,18H,6-7,16-17,19H2,1-3H3,(H,29,32)
InChIKeyOMGPIGPCPLKQIE-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.75
Rot. Bonds9

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

N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide (PubChem CID 17007205) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
PubChem CID17007205
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C28H31N3O2/c1-20-11-14-23(15-12-20)28(32)29-19-27-30-24-8-4-5-9-25(24)31(27)16-6-7-17-33-26-18-21(2)10-13-22(26)3/h4-5,8-15,18H,6-7,16-17,19H2,1-3H3,(H,29,32)
InChIKeyOMGPIGPCPLKQIE-UHFFFAOYSA-N
XLogP5.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16984820
N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991913
N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965958
2-chloro-N-[[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17007460
2,4-dimethyl-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007092
4-methyl-N-[3-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984323
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
CID 16990997
4-methyl-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007109
4-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]benzamide
CID 17007112
2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 16971175
N-[2-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975810
N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975813

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide (CID 17007205) is N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
The InChIKey is OMGPIGPCPLKQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-20-11-14-23(15-12-20)28(32)29-19-27-30-24-8-4-5-9-25(24)31(27)16-6-7-17-33-26-18-21(2)10-13-22(26)3/h4-5,8-15,18H,6-7,16-17,19H2,1-3H3,(H,29,32).
What are the key properties of N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide?
N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide has a molecular weight of 441.58 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 17007205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).