2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide

C33H40N4O3 — CID 16993131

IUPAC2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1ccc(C)c(OCC(=O)NCCCCCc2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)c1
InChIInChI=1S/C33H40N4O3/c1-24(2)37(27-13-7-5-8-14-27)33(39)22-36-29-16-11-10-15-28(29)35-31(36)17-9-6-12-20-34-32(38)23-40-30-21-25(3)18-19-26(30)4/h5,7-8,10-11,13-16,18-19,21,24H,6,9,12,17,20,22-23H2,1-4H3,(H,34,38)
InChIKeyUDHKCEUZZKCWKW-UHFFFAOYSA-N
MW540.71 g/mol
LogP6.00
Rot. Bonds13

About 2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide

2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 16993131) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID16993131
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1ccc(C)c(OCC(=O)NCCCCCc2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)c1
InChIInChI=1S/C33H40N4O3/c1-24(2)37(27-13-7-5-8-14-27)33(39)22-36-29-16-11-10-15-28(29)35-31(36)17-9-6-12-20-34-32(38)23-40-30-21-25(3)18-19-26(30)4/h5,7-8,10-11,13-16,18-19,21,24H,6,9,12,17,20,22-23H2,1-4H3,(H,34,38)
InChIKeyUDHKCEUZZKCWKW-UHFFFAOYSA-N
XLogP6.00
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.00
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

2-[2-[5-[(2-methoxyacetyl)amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 16988433
N,N-di(butan-2-yl)-2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetamide
CID 16986691
2-(2,5-dimethylphenoxy)-N-[5-(1-nonylbenzimidazol-2-yl)pentyl]acetamide
CID 16993008
ethyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986686
2-(2,5-dimethylphenoxy)-N-[5-(1-octylbenzimidazol-2-yl)pentyl]acetamide
CID 16993007
methyl 2-[2-[3-[[2-(2,5-dimethylphenoxy)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986685
2-(2,5-dimethylphenoxy)-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993020
2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993076
2-(2,5-dimethylphenoxy)-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993088
propan-2-yl 2-[2-[2-[[2-(2,5-dimethylphenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]acetate
CID 16978750
2-(2,5-dimethylphenoxy)-N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]acetamide
CID 16986679
2-(2-methylphenyl)-N-[2-[1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979203

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide (CID 16993131) is 2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide is Cc1ccc(C)c(OCC(=O)NCCCCCc2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)c1.
What is the InChIKey of 2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is UDHKCEUZZKCWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-24(2)37(27-13-7-5-8-14-27)33(39)22-36-29-16-11-10-15-28(29)35-31(36)17-9-6-12-20-34-32(38)23-40-30-21-25(3)18-19-26(30)4/h5,7-8,10-11,13-16,18-19,21,24H,6,9,12,17,20,22-23H2,1-4H3,(H,34,38).
What are the key properties of 2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?
2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 540.71 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[[2-(2,5-dimethylphenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 16993131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).