[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

C18H21F2NO4 — CID 2612442

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)F)cc1)NCCC1=CCCCC1
InChIInChI=1S/C18H21F2NO4/c19-18(20)25-15-8-6-14(7-9-15)17(23)24-12-16(22)21-11-10-13-4-2-1-3-5-13/h4,6-9,18H,1-3,5,10-12H2,(H,21,22)
InChIKeyMFBCMSVBRDRKSX-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.45
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 2612442) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID2612442
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)F)cc1)NCCC1=CCCCC1
InChIInChI=1S/C18H21F2NO4/c19-18(20)25-15-8-6-14(7-9-15)17(23)24-12-16(22)21-11-10-13-4-2-1-3-5-13/h4,6-9,18H,1-3,5,10-12H2,(H,21,22)
InChIKeyMFBCMSVBRDRKSX-UHFFFAOYSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate 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

ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 7471627
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 4-formylbenzoate
CID 7966334
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-(methylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569623
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010058
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210031
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7978117
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501634
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387185

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 2612442) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate is O=C(COC(=O)c1ccc(OC(F)F)cc1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is MFBCMSVBRDRKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO4/c19-18(20)25-15-8-6-14(7-9-15)17(23)24-12-16(22)21-11-10-13-4-2-1-3-5-13/h4,6-9,18H,1-3,5,10-12H2,(H,21,22).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 353.37 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 2612442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).