N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

C23H27N3O2 — CID 16980416

IUPACN-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCc1nc2ccccc2n1CCOc1c(C)cccc1C
InChIInChI=1S/C23H27N3O2/c1-16(2)23(27)24-13-12-21-25-19-10-5-6-11-20(19)26(21)14-15-28-22-17(3)8-7-9-18(22)4/h5-11H,1,12-15H2,2-4H3,(H,24,27)
InChIKeyHHLGUTHYCUNDNH-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.97
Rot. Bonds8

About N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (PubChem CID 16980416) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
PubChem CID16980416
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCc1nc2ccccc2n1CCOc1c(C)cccc1C
InChIInChI=1S/C23H27N3O2/c1-16(2)23(27)24-13-12-21-25-19-10-5-6-11-20(19)26(21)14-15-28-22-17(3)8-7-9-18(22)4/h5-11H,1,12-15H2,2-4H3,(H,24,27)
InChIKeyHHLGUTHYCUNDNH-UHFFFAOYSA-N
XLogP3.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980411
2-methyl-N-[2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980424
N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980427
2-methyl-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980463
N-[2-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980430
2-methyl-N-[2-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980437
N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986751
3-chloro-N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977948
2-methyl-N-[2-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980464
N-[2-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 16976774
2-methyl-N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980409
N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986805

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (CID 16980416) is N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCc1nc2ccccc2n1CCOc1c(C)cccc1C.
What is the InChIKey of N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The InChIKey is HHLGUTHYCUNDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-16(2)23(27)24-13-12-21-25-19-10-5-6-11-20(19)26(21)14-15-28-22-17(3)8-7-9-18(22)4/h5-11H,1,12-15H2,2-4H3,(H,24,27).
What are the key properties of N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16980416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).