2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate

C18H23N3O3 — CID 75449234

IUPAC2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate
SMILESCC1CCCCC1OCCOC(=O)c1cc(-n2ccnc2)ccn1
InChIInChI=1S/C18H23N3O3/c1-14-4-2-3-5-17(14)23-10-11-24-18(22)16-12-15(6-7-20-16)21-9-8-19-13-21/h6-9,12-14,17H,2-5,10-11H2,1H3
InChIKeyUVPVTMPKVWHJCL-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.02
Rot. Bonds6

About 2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate

2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate (PubChem CID 75449234) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate.

Molecular Properties

Compound Name2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate
PubChem CID75449234
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate
SMILESCC1CCCCC1OCCOC(=O)c1cc(-n2ccnc2)ccn1
InChIInChI=1S/C18H23N3O3/c1-14-4-2-3-5-17(14)23-10-11-24-18(22)16-12-15(6-7-20-16)21-9-8-19-13-21/h6-9,12-14,17H,2-5,10-11H2,1H3
InChIKeyUVPVTMPKVWHJCL-UHFFFAOYSA-N
XLogP3.02
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate?
The IUPAC name of 2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate (CID 75449234) is 2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate.
What is the SMILES notation for 2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate?
The canonical SMILES for 2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate is CC1CCCCC1OCCOC(=O)c1cc(-n2ccnc2)ccn1.
What is the InChIKey of 2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate?
The InChIKey is UVPVTMPKVWHJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-14-4-2-3-5-17(14)23-10-11-24-18(22)16-12-15(6-7-20-16)21-9-8-19-13-21/h6-9,12-14,17H,2-5,10-11H2,1H3.
What are the key properties of 2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate?
2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylcyclohexyl)oxyethyl 4-imidazol-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 75449234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).