N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide

C27H28ClN3O2 — CID 16976429

IUPACN-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccccc2Cl)c(C)c1
InChIInChI=1S/C27H28ClN3O2/c1-19-12-13-21(20(2)18-19)27(32)29-15-14-26-30-23-9-4-5-10-24(23)31(26)16-7-17-33-25-11-6-3-8-22(25)28/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32)
InChIKeyVYHKHGLRGBZIAT-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.75
Rot. Bonds9

About N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide

N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide (PubChem CID 16976429) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide
PubChem CID16976429
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC NameN-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccccc2Cl)c(C)c1
InChIInChI=1S/C27H28ClN3O2/c1-19-12-13-21(20(2)18-19)27(32)29-15-14-26-30-23-9-4-5-10-24(23)31(26)16-7-17-33-25-11-6-3-8-22(25)28/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32)
InChIKeyVYHKHGLRGBZIAT-UHFFFAOYSA-N
XLogP5.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007021
2,4-dimethyl-N-[3-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16982579
N-[2-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide
CID 16976400
N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
CID 16982596
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
CID 16989701
2,4-dimethyl-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989674
N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 16976753
2,4-dimethyl-N-[5-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989642
N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
CID 16982662
2,4-dimethyl-N-[2-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976391
N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16975007
2,4-dimethyl-N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976389

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide (CID 16976429) is N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccccc2Cl)c(C)c1.
What is the InChIKey of N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide?
The InChIKey is VYHKHGLRGBZIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-19-12-13-21(20(2)18-19)27(32)29-15-14-26-30-23-9-4-5-10-24(23)31(26)16-7-17-33-25-11-6-3-8-22(25)28/h3-6,8-13,18H,7,14-17H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide?
N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide has a molecular weight of 461.99 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 16976429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).