methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate

C22H31N3O3 — CID 16989094

IUPACmethyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCCCNC(=O)C2CCCCC2)nc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-28-21(26)16-25-19-13-8-7-12-18(19)24-20(25)14-6-3-9-15-23-22(27)17-10-4-2-5-11-17/h7-8,12-13,17H,2-6,9-11,14-16H2,1H3,(H,23,27)
InChIKeyPZAKLSROYNSVGY-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.62
Rot. Bonds9

About methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate

methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate (PubChem CID 16989094) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate
PubChem CID16989094
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Namemethyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCCCCNC(=O)C2CCCCC2)nc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-28-21(26)16-25-19-13-8-7-12-18(19)24-20(25)14-6-3-9-15-23-22(27)17-10-4-2-5-11-17/h7-8,12-13,17H,2-6,9-11,14-16H2,1H3,(H,23,27)
InChIKeyPZAKLSROYNSVGY-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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

methyl 2-[2-[2-(cyclohexanecarbonylamino)ethyl]benzimidazol-1-yl]acetate
CID 16975124
N-[5-(1-ethylbenzimidazol-2-yl)pentyl]cyclohexanecarboxamide
CID 16988943
propan-2-yl 2-[2-[3-(cyclohexanecarbonylamino)propyl]benzimidazol-1-yl]acetate
CID 16981598
N-[5-(1-prop-2-ynylbenzimidazol-2-yl)pentyl]cyclohexanecarboxamide
CID 16988950
N-[5-[1-(3-methylbutyl)benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
CID 16988953
N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
CID 16989089
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 16981590
propan-2-yl 2-[2-[2-(cyclohexanecarbonylamino)ethyl]benzimidazol-1-yl]acetate
CID 16975126
N-[3-(1-hexylbenzimidazol-2-yl)propyl]cyclohexanecarboxamide
CID 18888908
N-[5-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]pentyl]cyclopropanecarboxamide
CID 16989110
N-[3-(1-prop-2-ynylbenzimidazol-2-yl)propyl]cyclohexanecarboxamide
CID 16981538
N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
CID 16988970

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate (CID 16989094) is methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate is COC(=O)Cn1c(CCCCCNC(=O)C2CCCCC2)nc2ccccc21.
What is the InChIKey of methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate?
The InChIKey is PZAKLSROYNSVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-28-21(26)16-25-19-13-8-7-12-18(19)24-20(25)14-6-3-9-15-23-22(27)17-10-4-2-5-11-17/h7-8,12-13,17H,2-6,9-11,14-16H2,1H3,(H,23,27).
What are the key properties of methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate?
methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate has a molecular weight of 385.51 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-(cyclohexanecarbonylamino)pentyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16989094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).