(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide

C23H27N3O2 — CID 16980141

IUPAC(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCc1nc2ccccc2n1CCOc1ccc(C)c(C)c1
InChIInChI=1S/C23H27N3O2/c1-4-7-23(27)24-13-12-22-25-20-8-5-6-9-21(20)26(22)14-15-28-19-11-10-17(2)18(3)16-19/h4-11,16H,12-15H2,1-3H3,(H,24,27)/b7-4+
InChIKeyUMWNLNDGNUNCCZ-QPJJXVBHSA-N
MW377.49 g/mol
LogP3.97
Rot. Bonds8

About (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide

(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide (PubChem CID 16980141) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide
PubChem CID16980141
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide
SMILESC/C=C/C(=O)NCCc1nc2ccccc2n1CCOc1ccc(C)c(C)c1
InChIInChI=1S/C23H27N3O2/c1-4-7-23(27)24-13-12-22-25-20-8-5-6-9-21(20)26(22)14-15-28-19-11-10-17(2)18(3)16-19/h4-11,16H,12-15H2,1-3H3,(H,24,27)/b7-4+
InChIKeyUMWNLNDGNUNCCZ-QPJJXVBHSA-N
XLogP3.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978406
N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16975018
(Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987113
(Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987142
(Z)-N-[3-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]propyl]but-2-enamide
CID 16987123
N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976607
(Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987180
N-[3-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]propanamide
CID 16980755
N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16964332
N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16975960
N-[3-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide
CID 16985123
(E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide
CID 16992075

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide?
The IUPAC name of (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide (CID 16980141) is (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide is C/C=C/C(=O)NCCc1nc2ccccc2n1CCOc1ccc(C)c(C)c1.
What is the InChIKey of (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide?
The InChIKey is UMWNLNDGNUNCCZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-4-7-23(27)24-13-12-22-25-20-8-5-6-9-21(20)26(22)14-15-28-19-11-10-17(2)18(3)16-19/h4-11,16H,12-15H2,1-3H3,(H,24,27)/b7-4+.
What are the key properties of (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide?
(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide is sourced from PubChem (CID 16980141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).