N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide

C28H31N3O3 — CID 16986299

IUPACN-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
SMILESCc1cccc(OCCCn2c(CCCNC(=O)COc3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C28H31N3O3/c1-22-10-7-13-24(20-22)33-19-9-18-31-26-15-6-5-14-25(26)30-27(31)16-8-17-29-28(32)21-34-23-11-3-2-4-12-23/h2-7,10-15,20H,8-9,16-19,21H2,1H3,(H,29,32)
InChIKeyBFDFSEAIUUTNGK-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.94
Rot. Bonds12

About N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide

N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide (PubChem CID 16986299) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
PubChem CID16986299
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
SMILESCc1cccc(OCCCn2c(CCCNC(=O)COc3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C28H31N3O3/c1-22-10-7-13-24(20-22)33-19-9-18-31-26-15-6-5-14-25(26)30-27(31)16-8-17-29-28(32)21-34-23-11-3-2-4-12-23/h2-7,10-15,20H,8-9,16-19,21H2,1H3,(H,29,32)
InChIKeyBFDFSEAIUUTNGK-UHFFFAOYSA-N
XLogP4.94
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.94
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-[5-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide
CID 16992920
2-(4-chlorophenoxy)-N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
CID 16986490
2-(2,5-dimethylphenoxy)-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978686
2-ethyl-N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]butanamide
CID 16981036
2-phenoxy-N-[2-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]acetamide
CID 16978511
N-[5-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989356
2-phenoxy-N-[5-[1-(4-phenoxybutyl)benzimidazol-2-yl]pentyl]acetamide
CID 16992936
N-[3-(1-butylbenzimidazol-2-yl)propyl]-2-phenoxyacetamide
CID 4754415
N-[3-(1-octylbenzimidazol-2-yl)propyl]-2-phenoxyacetamide
CID 16986228
2-ethyl-N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide
CID 16981065
2-phenoxy-N-[3-(1-propylbenzimidazol-2-yl)propyl]acetamide
CID 4753652
2-methyl-N-[3-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]propanamide
CID 16980848

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide?
The IUPAC name of N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide (CID 16986299) is N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide?
The canonical SMILES for N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide is Cc1cccc(OCCCn2c(CCCNC(=O)COc3ccccc3)nc3ccccc32)c1.
What is the InChIKey of N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide?
The InChIKey is BFDFSEAIUUTNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-22-10-7-13-24(20-22)33-19-9-18-31-26-15-6-5-14-25(26)30-27(31)16-8-17-29-28(32)21-34-23-11-3-2-4-12-23/h2-7,10-15,20H,8-9,16-19,21H2,1H3,(H,29,32).
What are the key properties of N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide?
N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide has a molecular weight of 457.57 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide is sourced from PubChem (CID 16986299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).