N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide

C29H33N3O3 — CID 16971002

IUPACN-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide
SMILESCCC(C)c1ccc(OCCCn2c(CNC(=O)COc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C29H33N3O3/c1-3-22(2)23-14-16-25(17-15-23)34-19-9-18-32-27-13-8-7-12-26(27)31-28(32)20-30-29(33)21-35-24-10-5-4-6-11-24/h4-8,10-17,22H,3,9,18-21H2,1-2H3,(H,30,33)
InChIKeyVBOPDWLOUFWBAP-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.71
Rot. Bonds12

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

N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide (PubChem CID 16971002) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide
PubChem CID16971002
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide
SMILESCCC(C)c1ccc(OCCCn2c(CNC(=O)COc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C29H33N3O3/c1-3-22(2)23-14-16-25(17-15-23)34-19-9-18-32-27-13-8-7-12-26(27)31-28(32)20-30-29(33)21-35-24-10-5-4-6-11-24/h4-8,10-17,22H,3,9,18-21H2,1-2H3,(H,30,33)
InChIKeyVBOPDWLOUFWBAP-UHFFFAOYSA-N
XLogP5.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986308
N-[(1-hexadecylbenzimidazol-2-yl)methyl]-2-phenoxyacetamide
CID 16970928
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methoxybenzamide
CID 17008803
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-ethylbutanamide
CID 17006414
N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980297
N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008460
N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
CID 16986119
2-phenoxy-N-[2-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]acetamide
CID 16978511
2-methyl-N-[[1-(3-phenoxypropyl)benzimidazol-2-yl]methyl]propanamide
CID 17006257
2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 16971189
2-(4-chlorophenoxy)-N-[(1-pentylbenzimidazol-2-yl)methyl]acetamide
CID 16971076
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007372

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide (CID 16971002) is N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide is CCC(C)c1ccc(OCCCn2c(CNC(=O)COc3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide?
The InChIKey is VBOPDWLOUFWBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-3-22(2)23-14-16-25(17-15-23)34-19-9-18-32-27-13-8-7-12-26(27)31-28(32)20-30-29(33)21-35-24-10-5-4-6-11-24/h4-8,10-17,22H,3,9,18-21H2,1-2H3,(H,30,33).
What are the key properties of N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide?
N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide has a molecular weight of 471.60 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 16971002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).