(E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide

C28H37N3O2 — CID 16992146

IUPAC(E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(CC)cc1
InChIInChI=1S/C28H37N3O2/c1-3-12-28(32)29-20-9-5-6-15-27-30-25-13-7-8-14-26(25)31(27)21-10-11-22-33-24-18-16-23(4-2)17-19-24/h3,7-8,12-14,16-19H,4-6,9-11,15,20-22H2,1-2H3,(H,29,32)/b12-3+
InChIKeyDMUYKIQYYCLVLX-KGVSQERTSA-N
MW447.62 g/mol
LogP5.86
Rot. Bonds14

About (E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide

(E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide (PubChem CID 16992146) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide
PubChem CID16992146
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name(E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide
SMILESC/C=C/C(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(CC)cc1
InChIInChI=1S/C28H37N3O2/c1-3-12-28(32)29-20-9-5-6-15-27-30-25-13-7-8-14-26(25)31(27)21-10-11-22-33-24-18-16-23(4-2)17-19-24/h3,7-8,12-14,16-19H,4-6,9-11,15,20-22H2,1-2H3,(H,29,32)/b12-3+
InChIKeyDMUYKIQYYCLVLX-KGVSQERTSA-N
XLogP5.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.86
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

(E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide
CID 16992118
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988882
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
CID 16988720
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide
CID 16992932
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988234
(Z)-N-[3-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]propyl]but-2-enamide
CID 16987123
(E)-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide
CID 16992111
4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991498
2-(2-chlorophenyl)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993766
(E)-N-[5-(1-ethylbenzimidazol-2-yl)pentyl]but-2-enamide
CID 16992021
N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide
CID 16986959
(Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987142

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide?
The IUPAC name of (E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide (CID 16992146) is (E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide.
What is the SMILES notation for (E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide?
The canonical SMILES for (E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide is C/C=C/C(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(CC)cc1.
What is the InChIKey of (E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide?
The InChIKey is DMUYKIQYYCLVLX-KGVSQERTSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-3-12-28(32)29-20-9-5-6-15-27-30-25-13-7-8-14-26(25)31(27)21-10-11-22-33-24-18-16-23(4-2)17-19-24/h3,7-8,12-14,16-19H,4-6,9-11,15,20-22H2,1-2H3,(H,29,32)/b12-3+.
What are the key properties of (E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide?
(E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide has a molecular weight of 447.62 g/mol, XLogP of 5.86, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]but-2-enamide is sourced from PubChem (CID 16992146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).