N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide

C23H27N3O2 — CID 16986751

IUPACN-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1nc2ccccc2n1CCOc1c(C)cccc1C
InChIInChI=1S/C23H27N3O2/c1-4-22(27)24-14-8-13-21-25-19-11-5-6-12-20(19)26(21)15-16-28-23-17(2)9-7-10-18(23)3/h4-7,9-12H,1,8,13-16H2,2-3H3,(H,24,27)
InChIKeyYLYBXWFVKXVYHA-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.97
Rot. Bonds9

About N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide

N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide (PubChem CID 16986751) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
PubChem CID16986751
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1nc2ccccc2n1CCOc1c(C)cccc1C
InChIInChI=1S/C23H27N3O2/c1-4-22(27)24-14-8-13-21-25-19-11-5-6-12-20(19)26(21)15-16-28-23-17(2)9-7-10-18(23)3/h4-7,9-12H,1,8,13-16H2,2-3H3,(H,24,27)
InChIKeyYLYBXWFVKXVYHA-UHFFFAOYSA-N
XLogP3.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986805
N-[3-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylpropanamide
CID 16980865
N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide
CID 16980760
N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986766
N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986719
N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980416
3-chloro-N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983513
N-[3-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenylacetamide
CID 16984937
N-[3-(1-decylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986712
N-[3-(1-heptylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986709
N-[3-(1-ethylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986696
N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981715

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide (CID 16986751) is N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide is C=CC(=O)NCCCc1nc2ccccc2n1CCOc1c(C)cccc1C.
What is the InChIKey of N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The InChIKey is YLYBXWFVKXVYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-4-22(27)24-14-8-13-21-25-19-11-5-6-12-20(19)26(21)15-16-28-23-17(2)9-7-10-18(23)3/h4-7,9-12H,1,8,13-16H2,2-3H3,(H,24,27).
What are the key properties of N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide is sourced from PubChem (CID 16986751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).