N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide

C24H29N3O2 — CID 16972459

IUPACN-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1nc2ccccc2n1CCCCOc1cccc(C)c1C
InChIInChI=1S/C24H29N3O2/c1-17(2)24(28)25-16-23-26-20-11-5-6-12-21(20)27(23)14-7-8-15-29-22-13-9-10-18(3)19(22)4/h5-6,9-13H,1,7-8,14-16H2,2-4H3,(H,25,28)
InChIKeyANODEUWMJZRDJQ-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.70
Rot. Bonds9

About N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide

N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide (PubChem CID 16972459) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
PubChem CID16972459
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCc1nc2ccccc2n1CCCCOc1cccc(C)c1C
InChIInChI=1S/C24H29N3O2/c1-17(2)24(28)25-16-23-26-20-11-5-6-12-21(20)27(23)14-7-8-15-29-22-13-9-10-18(3)19(22)4/h5-6,9-13H,1,7-8,14-16H2,2-4H3,(H,25,28)
InChIKeyANODEUWMJZRDJQ-UHFFFAOYSA-N
XLogP4.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.70
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-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16980583
2-methyl-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972409
N-[[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972405
N-[[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969503
N-[[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007322
N-[3-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide
CID 16985126
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972479
N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16974769
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-ethyl-N-[[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]methyl]butanamide
CID 17006449
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-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide (CID 16972459) is N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCc1nc2ccccc2n1CCCCOc1cccc(C)c1C.
What is the InChIKey of N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide?
The InChIKey is ANODEUWMJZRDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-17(2)24(28)25-16-23-26-20-11-5-6-12-21(20)27(23)14-7-8-15-29-22-13-9-10-18(3)19(22)4/h5-6,9-13H,1,7-8,14-16H2,2-4H3,(H,25,28).
What are the key properties of N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide?
N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide has a molecular weight of 391.52 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16972459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).