1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate

C17H20N2O5 — CID 69396926

IUPAC1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)c1cccc2[nH]cnc12
InChIInChI=1S/C17H20N2O5/c1-11(23-17(21)24-12-6-3-2-4-7-12)22-16(20)13-8-5-9-14-15(13)19-10-18-14/h5,8-12H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyLZTHTXNGIPWZEW-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.55
Rot. Bonds4

About 1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate

1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate (PubChem CID 69396926) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate
PubChem CID69396926
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)c1cccc2[nH]cnc12
InChIInChI=1S/C17H20N2O5/c1-11(23-17(21)24-12-6-3-2-4-7-12)22-16(20)13-8-5-9-14-15(13)19-10-18-14/h5,8-12H,2-4,6-7H2,1H3,(H,18,19)
InChIKeyLZTHTXNGIPWZEW-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'}

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Related Compounds

1-cyclohexyloxycarbonyloxyethyl 3H-benzimidazole-5-carboxylate
CID 67011476
1-cyclohexyloxycarbonyloxyethyl 1H-pyrrole-2-carboxylate
CID 141101491
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate
CID 6949912
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate
CID 850956
1H-benzimidazole-4-carboxylic acid
CID 2771758
1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluoro-2-oxopentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159670957
3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate
CID 15544726
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazol-3-ium-4-carboxylate
CID 78759359
1-cyclohexyloxycarbonyloxyethyl 3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925507
1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329126
[(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 95198716

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate (CID 69396926) is 1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)c1cccc2[nH]cnc12.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate?
The InChIKey is LZTHTXNGIPWZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11(23-17(21)24-12-6-3-2-4-7-12)22-16(20)13-8-5-9-14-15(13)19-10-18-14/h5,8-12H,2-4,6-7H2,1H3,(H,18,19).
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-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 1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 69396926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).