N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide

C28H39N3O2 — CID 16981018

IUPACN-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCc1nc2ccccc2n1CCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C28H39N3O2/c1-5-21(4)23-14-16-24(17-15-23)33-20-19-31-26-12-9-8-11-25(26)30-27(31)13-10-18-29-28(32)22(6-2)7-3/h8-9,11-12,14-17,21-22H,5-7,10,13,18-20H2,1-4H3,(H,29,32)
InChIKeyNUAZKDAURPSTDN-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.11
Rot. Bonds13

About N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide

N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide (PubChem CID 16981018) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide
PubChem CID16981018
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCc1nc2ccccc2n1CCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C28H39N3O2/c1-5-21(4)23-14-16-24(17-15-23)33-20-19-31-26-12-9-8-11-25(26)30-27(31)13-10-18-29-28(32)22(6-2)7-3/h8-9,11-12,14-17,21-22H,5-7,10,13,18-20H2,1-4H3,(H,29,32)
InChIKeyNUAZKDAURPSTDN-UHFFFAOYSA-N
XLogP6.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.11
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-[2-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16974762
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-ethylbutanamide
CID 17006414
N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-4-fluorobenzamide
CID 16984469
N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981677
N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
CID 16985900
2-ethyl-N-[3-[1-(3-phenoxypropyl)benzimidazol-2-yl]propyl]butanamide
CID 16981023
N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983842
N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986308
2-ethyl-N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974759
2-ethyl-N-[3-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide
CID 16981010
N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
CID 16986119
2-ethyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide
CID 16981004

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide?
The IUPAC name of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide (CID 16981018) is N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCCc1nc2ccccc2n1CCOc1ccc(C(C)CC)cc1.
What is the InChIKey of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide?
The InChIKey is NUAZKDAURPSTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-5-21(4)23-14-16-24(17-15-23)33-20-19-31-26-12-9-8-11-25(26)30-27(31)13-10-18-29-28(32)22(6-2)7-3/h8-9,11-12,14-17,21-22H,5-7,10,13,18-20H2,1-4H3,(H,29,32).
What are the key properties of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide?
N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide has a molecular weight of 449.64 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide is sourced from PubChem (CID 16981018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).