(E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide

C26H33N3O2 — CID 16992075

IUPAC(E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCCCc1nc2ccccc2n1CCOc1cc(C)ccc1C
InChIInChI=1S/C26H33N3O2/c1-4-10-26(30)27-16-9-5-6-13-25-28-22-11-7-8-12-23(22)29(25)17-18-31-24-19-20(2)14-15-21(24)3/h4,7-8,10-12,14-15,19H,5-6,9,13,16-18H2,1-3H3,(H,27,30)/b10-4+
InChIKeyIGSGZALDAQURLZ-ONNFQVAWSA-N
MW419.57 g/mol
LogP5.14
Rot. Bonds11

About (E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide

(E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide (PubChem CID 16992075) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide
PubChem CID16992075
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCCCc1nc2ccccc2n1CCOc1cc(C)ccc1C
InChIInChI=1S/C26H33N3O2/c1-4-10-26(30)27-16-9-5-6-13-25-28-22-11-7-8-12-23(22)29(25)17-18-31-24-19-20(2)14-15-21(24)3/h4,7-8,10-12,14-15,19H,5-6,9,13,16-18H2,1-3H3,(H,27,30)/b10-4+
InChIKeyIGSGZALDAQURLZ-ONNFQVAWSA-N
XLogP5.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
CID 16990293
N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991913
N-[3-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981444
N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide
CID 16990131
(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888956
(E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992725
N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991103
N-[5-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987862
N-[3-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide
CID 16966226
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
CID 16989701
N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981490
N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992291

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide?
The IUPAC name of (E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide (CID 16992075) is (E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide.
What is the SMILES notation for (E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide?
The canonical SMILES for (E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide is C/C=C/C(=O)NCCCCCc1nc2ccccc2n1CCOc1cc(C)ccc1C.
What is the InChIKey of (E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide?
The InChIKey is IGSGZALDAQURLZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-4-10-26(30)27-16-9-5-6-13-25-28-22-11-7-8-12-23(22)29(25)17-18-31-24-19-20(2)14-15-21(24)3/h4,7-8,10-12,14-15,19H,5-6,9,13,16-18H2,1-3H3,(H,27,30)/b10-4+.
What are the key properties of (E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide?
(E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide has a molecular weight of 419.57 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide is sourced from PubChem (CID 16992075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).