1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate

C17H20N2O5 — CID 67011476

IUPAC1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H20N2O5/c1-11(23-17(21)24-13-5-3-2-4-6-13)22-16(20)12-7-8-14-15(9-12)19-10-18-14/h7-11,13H,2-6H2,1H3,(H,18,19)
InChIKeyVVYYANYGEJVRRT-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.55
Rot. Bonds4

About 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate

1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate (PubChem CID 67011476) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate
PubChem CID67011476
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H20N2O5/c1-11(23-17(21)24-13-5-3-2-4-6-13)22-16(20)12-7-8-14-15(9-12)19-10-18-14/h7-11,13H,2-6H2,1H3,(H,18,19)
InChIKeyVVYYANYGEJVRRT-UHFFFAOYSA-N
XLogP3.55
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate (CID 67011476) is 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate?
The InChIKey is VVYYANYGEJVRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11(23-17(21)24-13-5-3-2-4-6-13)22-16(20)12-7-8-14-15(9-12)19-10-18-14/h7-11,13H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 67011476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).