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

C25H31N3O2 — CID 16972317

IUPACN-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N3O2/c1-5-24(29)26-18-23-27-21-10-6-7-11-22(21)28(23)16-8-9-17-30-20-14-12-19(13-15-20)25(2,3)4/h5-7,10-15H,1,8-9,16-18H2,2-4H3,(H,26,29)
InChIKeyLHSUKTOXIRILQQ-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.00
Rot. Bonds9

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

N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide (PubChem CID 16972317) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
PubChem CID16972317
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N3O2/c1-5-24(29)26-18-23-27-21-10-6-7-11-22(21)28(23)16-8-9-17-30-20-14-12-19(13-15-20)25(2,3)4/h5-7,10-15H,1,8-9,16-18H2,2-4H3,(H,26,29)
InChIKeyLHSUKTOXIRILQQ-UHFFFAOYSA-N
XLogP5.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 55.00
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]-2-methylprop-2-enamide
CID 16972479
(Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970846
N-[[1-(2-phenoxyethyl)benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972240
N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972304
N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
CID 17009076
N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974216
N-[[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972275
N-[(1-dodecylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 16972208
N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972273
N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986819

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide (CID 16972317) is N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The InChIKey is LHSUKTOXIRILQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-5-24(29)26-18-23-27-21-10-6-7-11-22(21)28(23)16-8-9-17-30-20-14-12-19(13-15-20)25(2,3)4/h5-7,10-15H,1,8-9,16-18H2,2-4H3,(H,26,29).
What are the key properties of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide?
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide has a molecular weight of 405.54 g/mol, XLogP of 5.00, 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]prop-2-enamide is sourced from PubChem (CID 16972317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).