[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate

C17H21NO4 — CID 23768227

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(C=O)cc1)C1CCCCC1
InChIInChI=1S/C17H21NO4/c1-18(15-5-3-2-4-6-15)16(20)12-22-17(21)14-9-7-13(11-19)8-10-14/h7-11,15H,2-6,12H2,1H3
InChIKeySAUDRZXDDVAQCA-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.45
Rot. Bonds5

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 23768227) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate
PubChem CID23768227
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(C=O)cc1)C1CCCCC1
InChIInChI=1S/C17H21NO4/c1-18(15-5-3-2-4-6-15)16(20)12-22-17(21)14-9-7-13(11-19)8-10-14/h7-11,15H,2-6,12H2,1H3
InChIKeySAUDRZXDDVAQCA-UHFFFAOYSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290
N-cyclohexyl-2-(4-formylphenoxy)-N-methylacetamide
CID 23410696
ethyl 4-[2-[cyclohexyl(methyl)amino]-2-oxoethoxy]benzoate
CID 78765365
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2387598
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2599059
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099171
[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate
CID 2388025
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4544453
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506165
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-iodobenzoate
CID 71823696
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 23931327
[2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2411143

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate (CID 23768227) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate is CN(C(=O)COC(=O)c1ccc(C=O)cc1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is SAUDRZXDDVAQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-18(15-5-3-2-4-6-15)16(20)12-22-17(21)14-9-7-13(11-19)8-10-14/h7-11,15H,2-6,12H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 303.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 23768227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).