N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide

C23H26ClN3O2 — CID 16986819

IUPACN-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O2/c1-2-23(28)25-15-7-10-22-26-20-8-3-4-9-21(20)27(22)16-5-6-17-29-19-13-11-18(24)12-14-19/h2-4,8-9,11-14H,1,5-7,10,15-17H2,(H,25,28)
InChIKeyRZISUFABKKOERV-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.78
Rot. Bonds11

About N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide

N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide (PubChem CID 16986819) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
PubChem CID16986819
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O2/c1-2-23(28)25-15-7-10-22-26-20-8-3-4-9-21(20)27(22)16-5-6-17-29-19-13-11-18(24)12-14-19/h2-4,8-9,11-14H,1,5-7,10,15-17H2,(H,25,28)
InChIKeyRZISUFABKKOERV-UHFFFAOYSA-N
XLogP4.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.78
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-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986766
N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992280
4-chloro-N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984642
N-[5-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987932
N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986805
2-(4-chlorophenoxy)-N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978882
2-(4-chlorophenoxy)-N-[5-[1-(4-phenoxybutyl)benzimidazol-2-yl]pentyl]acetamide
CID 16993260
N-[3-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16982245
N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide
CID 16986499
N-[3-(1-heptylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986709
N-[3-(1-decylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986712
2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethanol
CID 19242419

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide (CID 16986819) is N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide is C=CC(=O)NCCCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The InChIKey is RZISUFABKKOERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-2-23(28)25-15-7-10-22-26-20-8-3-4-9-21(20)27(22)16-5-6-17-29-19-13-11-18(24)12-14-19/h2-4,8-9,11-14H,1,5-7,10,15-17H2,(H,25,28).
What are the key properties of N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide?
N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide has a molecular weight of 411.93 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide is sourced from PubChem (CID 16986819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).