methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate

C22H31N3O3 — CID 141193427

IUPACmethyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(C1CCCCC1)n1cnc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-28-20(26)14-6-3-9-15-23-22(27)21(17-10-4-2-5-11-17)25-16-24-18-12-7-8-13-19(18)25/h7-8,12-13,16-17,21H,2-6,9-11,14-15H2,1H3,(H,23,27)
InChIKeyBCUZWRDYQJMZGC-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.01
Rot. Bonds9

About methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate

methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate (PubChem CID 141193427) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate
PubChem CID141193427
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Namemethyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(C1CCCCC1)n1cnc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-28-20(26)14-6-3-9-15-23-22(27)21(17-10-4-2-5-11-17)25-16-24-18-12-7-8-13-19(18)25/h7-8,12-13,16-17,21H,2-6,9-11,14-15H2,1H3,(H,23,27)
InChIKeyBCUZWRDYQJMZGC-UHFFFAOYSA-N
XLogP4.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate (CID 141193427) is methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate is COC(=O)CCCCCNC(=O)C(C1CCCCC1)n1cnc2ccccc21.
What is the InChIKey of methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate?
The InChIKey is BCUZWRDYQJMZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-28-20(26)14-6-3-9-15-23-22(27)21(17-10-4-2-5-11-17)25-16-24-18-12-7-8-13-19(18)25/h7-8,12-13,16-17,21H,2-6,9-11,14-15H2,1H3,(H,23,27).
What are the key properties of methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate?
methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate has a molecular weight of 385.51 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(benzimidazol-1-yl)-2-cyclohexylacetyl]amino]hexanoate is sourced from PubChem (CID 141193427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).