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

C22H26ClN3O2 — CID 2951293

IUPACN-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-16(2)22(27)24-13-12-21-25-19-6-3-4-7-20(19)26(21)14-5-15-28-18-10-8-17(23)9-11-18/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,24,27)
InChIKeyZQRSAAUSTVDGMH-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.47
Rot. Bonds9

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

N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide (PubChem CID 2951293) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide
PubChem CID2951293
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-16(2)22(27)24-13-12-21-25-19-6-3-4-7-20(19)26(21)14-5-15-28-18-10-8-17(23)9-11-18/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,24,27)
InChIKeyZQRSAAUSTVDGMH-UHFFFAOYSA-N
XLogP4.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.47
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-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide (CID 2951293) is N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide?
The InChIKey is ZQRSAAUSTVDGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-16(2)22(27)24-13-12-21-25-19-6-3-4-7-20(19)26(21)14-5-15-28-18-10-8-17(23)9-11-18/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide?
N-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide has a molecular weight of 399.92 g/mol, XLogP of 4.47, 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-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 2951293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).