[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate

C21H28INO3 — CID 2388025

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc(I)cc1
InChIInChI=1S/C21H28INO3/c22-17-13-11-16(12-14-17)21(25)26-15-20(24)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h11-14,18-19H,1-10,15H2
InChIKeyBVIXXZPVBOPTEU-UHFFFAOYSA-N
MW469.36 g/mol
LogP4.94
Rot. Bonds5

About [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate

[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate (PubChem CID 2388025) has the molecular formula C21H28INO3 and a molecular weight of 469.36 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate
PubChem CID2388025
Molecular FormulaC21H28INO3
Molecular Weight469.36 g/mol
Exact Mass469.11
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc(I)cc1
InChIInChI=1S/C21H28INO3/c22-17-13-11-16(12-14-17)21(25)26-15-20(24)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h11-14,18-19H,1-10,15H2
InChIKeyBVIXXZPVBOPTEU-UHFFFAOYSA-N
XLogP4.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2387598
[2-(dicyclohexylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2411143
[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 55310534
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4544453
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 23768227
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3279800
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889742
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 7043290

Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate (CID 2388025) is [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate is O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc(I)cc1.
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate?
The InChIKey is BVIXXZPVBOPTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28INO3/c22-17-13-11-16(12-14-17)21(25)26-15-20(24)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h11-14,18-19H,1-10,15H2.
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate?
[2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate has a molecular weight of 469.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl] 4-iodobenzoate is sourced from PubChem (CID 2388025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).