N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide

C26H33N3O2 — CID 16972479

IUPACN-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H33N3O2/c1-19(2)25(30)27-18-24-28-22-10-6-7-11-23(22)29(24)16-8-9-17-31-21-14-12-20(13-15-21)26(3,4)5/h6-7,10-15H,1,8-9,16-18H2,2-5H3,(H,27,30)
InChIKeyPTFSZMXERNCGOT-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.39
Rot. Bonds9

About N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide

N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide (PubChem CID 16972479) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
PubChem CID16972479
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC NameN-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H33N3O2/c1-19(2)25(30)27-18-24-28-22-10-6-7-11-23(22)29(24)16-8-9-17-31-21-14-12-20(13-15-21)26(3,4)5/h6-7,10-15H,1,8-9,16-18H2,2-5H3,(H,27,30)
InChIKeyPTFSZMXERNCGOT-UHFFFAOYSA-N
XLogP5.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.39
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-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006002
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969578
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972317
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970226
N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974216
N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
CID 17009076
N-[(1-dodecylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
CID 16972370
N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
CID 16972365
2-methyl-N-[2-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980437
N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972459
(Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970846
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972415

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide (CID 16972479) is N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCc1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide?
The InChIKey is PTFSZMXERNCGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-19(2)25(30)27-18-24-28-22-10-6-7-11-23(22)29(24)16-8-9-17-31-21-14-12-20(13-15-21)26(3,4)5/h6-7,10-15H,1,8-9,16-18H2,2-5H3,(H,27,30).
What are the key properties of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide?
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide has a molecular weight of 419.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16972479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).