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

C22H25N3O3 — CID 16972304

IUPACN-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1CCCCOc1ccccc1OC
InChIInChI=1S/C22H25N3O3/c1-3-22(26)23-16-21-24-17-10-4-5-11-18(17)25(21)14-8-9-15-28-20-13-7-6-12-19(20)27-2/h3-7,10-13H,1,8-9,14-16H2,2H3,(H,23,26)
InChIKeyDVTRHDWLXUOJHA-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.71
Rot. Bonds10

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

N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide (PubChem CID 16972304) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
PubChem CID16972304
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1CCCCOc1ccccc1OC
InChIInChI=1S/C22H25N3O3/c1-3-22(26)23-16-21-24-17-10-4-5-11-18(17)25(21)14-8-9-15-28-20-13-7-6-12-19(20)27-2/h3-7,10-13H,1,8-9,14-16H2,2H3,(H,23,26)
InChIKeyDVTRHDWLXUOJHA-UHFFFAOYSA-N
XLogP3.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972275
N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972273
N-[[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]butanamide
CID 16968923
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972317
N-[(1-dodecylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 16972208
4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009252
N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972272
N-[[1-(2-phenoxyethyl)benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972240
2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007678
N-[[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007329
2-methoxy-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006611
N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 17005961

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide (CID 16972304) is N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1nc2ccccc2n1CCCCOc1ccccc1OC.
What is the InChIKey of N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The InChIKey is DVTRHDWLXUOJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-22(26)23-16-21-24-17-10-4-5-11-18(17)25(21)14-8-9-15-28-20-13-7-6-12-19(20)27-2/h3-7,10-13H,1,8-9,14-16H2,2H3,(H,23,26).
What are the key properties of N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide?
N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 16972304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).