N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

C22H24ClN3O2 — CID 16980427

IUPACN-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCc1nc2ccccc2n1CCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C22H24ClN3O2/c1-15(2)22(27)24-11-10-21-25-19-6-4-5-7-20(19)26(21)12-13-28-17-8-9-18(23)16(3)14-17/h4-9,14H,1,10-13H2,2-3H3,(H,24,27)
InChIKeyGKWAYYUSAIPHCF-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.31
Rot. Bonds8

About N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (PubChem CID 16980427) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
PubChem CID16980427
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC NameN-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCc1nc2ccccc2n1CCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C22H24ClN3O2/c1-15(2)22(27)24-11-10-21-25-19-6-4-5-7-20(19)26(21)12-13-28-17-8-9-18(23)16(3)14-17/h4-9,14H,1,10-13H2,2-3H3,(H,24,27)
InChIKeyGKWAYYUSAIPHCF-UHFFFAOYSA-N
XLogP4.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.31
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

N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16974992
2-methyl-N-[2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980424
2-methyl-N-[2-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980411
4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977495
N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982406
2-methyl-N-[2-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980464
N-[2-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980430
N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980416
N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16980598
N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide
CID 16986950
N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988847
N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide
CID 16978852

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (CID 16980427) is N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCc1nc2ccccc2n1CCOc1ccc(Cl)c(C)c1.
What is the InChIKey of N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The InChIKey is GKWAYYUSAIPHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-15(2)22(27)24-11-10-21-25-19-6-4-5-7-20(19)26(21)12-13-28-17-8-9-18(23)16(3)14-17/h4-9,14H,1,10-13H2,2-3H3,(H,24,27).
What are the key properties of N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide has a molecular weight of 397.91 g/mol, XLogP of 4.31, 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-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16980427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).