N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide

C24H30ClN3O2 — CID 4754975

IUPACN-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O2/c1-24(2,3)23(29)26-15-14-22-27-20-8-4-5-9-21(20)28(22)16-6-7-17-30-19-12-10-18(25)11-13-19/h4-5,8-13H,6-7,14-17H2,1-3H3,(H,26,29)
InChIKeyACDHODYVZJSQEN-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.25
Rot. Bonds9

About N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide

N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide (PubChem CID 4754975) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
PubChem CID4754975
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC NameN-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O2/c1-24(2,3)23(29)26-15-14-22-27-20-8-4-5-9-21(20)28(22)16-6-7-17-30-19-12-10-18(25)11-13-19/h4-5,8-13H,6-7,14-17H2,1-3H3,(H,26,29)
InChIKeyACDHODYVZJSQEN-UHFFFAOYSA-N
XLogP5.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide (CID 4754975) is N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide?
The InChIKey is ACDHODYVZJSQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-24(2,3)23(29)26-15-14-22-27-20-8-4-5-9-21(20)28(22)16-6-7-17-30-19-12-10-18(25)11-13-19/h4-5,8-13H,6-7,14-17H2,1-3H3,(H,26,29).
What are the key properties of N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide?
N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide has a molecular weight of 427.98 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 4754975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).