N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide

C25H31N3O2 — CID 16986959

IUPACN-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1ccc(CC)cc1
InChIInChI=1S/C25H31N3O2/c1-4-20-12-14-21(15-13-20)30-18-8-17-28-23-10-6-5-9-22(23)27-24(28)11-7-16-26-25(29)19(2)3/h5-6,9-10,12-15H,2,4,7-8,11,16-18H2,1,3H3,(H,26,29)
InChIKeyORBNGBAZEICRLA-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.69
Rot. Bonds11

About N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide

N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide (PubChem CID 16986959) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide
PubChem CID16986959
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1ccc(CC)cc1
InChIInChI=1S/C25H31N3O2/c1-4-20-12-14-21(15-13-20)30-18-8-17-28-23-10-6-5-9-22(23)27-24(28)11-7-16-26-25(29)19(2)3/h5-6,9-10,12-15H,2,4,7-8,11,16-18H2,1,3H3,(H,26,29)
InChIKeyORBNGBAZEICRLA-UHFFFAOYSA-N
XLogP4.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.69
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-[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-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]propyl]propanamide
CID 16980720
2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16986473
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988882
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
CID 16988720
N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide
CID 16974334
N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide
CID 16986950
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide
CID 16992932
N-[5-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988234
N-[3-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986279
N-[3-(1-hexylbenzimidazol-2-yl)propyl]-2-methylprop-2-enamide
CID 16986870

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide (CID 16986959) is N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1ccc(CC)cc1.
What is the InChIKey of N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide?
The InChIKey is ORBNGBAZEICRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-20-12-14-21(15-13-20)30-18-8-17-28-23-10-6-5-9-22(23)27-24(28)11-7-16-26-25(29)19(2)3/h5-6,9-10,12-15H,2,4,7-8,11,16-18H2,1,3H3,(H,26,29).
What are the key properties of N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide?
N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide has a molecular weight of 405.54 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16986959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).