2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate

C19H20F2N2O3 — CID 86967478

IUPAC2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate
SMILESCCNC(=O)NCCOC(=O)c1ccc(-c2ccc(F)cc2C)c(F)c1
InChIInChI=1S/C19H20F2N2O3/c1-3-22-19(25)23-8-9-26-18(24)13-4-6-16(17(21)11-13)15-7-5-14(20)10-12(15)2/h4-7,10-11H,3,8-9H2,1-2H3,(H2,22,23,25)
InChIKeyKMMFLFROBMAAFT-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.42
Rot. Bonds6

About 2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate

2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate (PubChem CID 86967478) has the molecular formula C19H20F2N2O3 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate.

Molecular Properties

Compound Name2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate
PubChem CID86967478
Molecular FormulaC19H20F2N2O3
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate
SMILESCCNC(=O)NCCOC(=O)c1ccc(-c2ccc(F)cc2C)c(F)c1
InChIInChI=1S/C19H20F2N2O3/c1-3-22-19(25)23-8-9-26-18(24)13-4-6-16(17(21)11-13)15-7-5-14(20)10-12(15)2/h4-7,10-11H,3,8-9H2,1-2H3,(H2,22,23,25)
InChIKeyKMMFLFROBMAAFT-UHFFFAOYSA-N
XLogP3.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
CID 2445929
[(2-Phenylethyl)carbamoyl]methyl 3,4-dimethylbenzoate
CID 2715809
[2-Oxo-2-(propylamino)ethyl] 4-phenylbenzoate
CID 2097080
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate
CID 2447904
[2-(Benzylcarbamoylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519634
[2-(Benzylcarbamoylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563358
[2-[2-[[2-(2,3-Dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 18080981
2-(Dimethylamino)ethyl 2-(2-phenylethyl)benzoate--hydrogen chloride (1/1)
CID 26542
[2-[2-[[2-(4-Ethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 24677728
[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(trifluoromethyl)benzoate
CID 2464638
ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4779760
[2-Oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-phenylbenzoate
CID 8536606

Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate?
The IUPAC name of 2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate (CID 86967478) is 2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate.
What is the SMILES notation for 2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate?
The canonical SMILES for 2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate is CCNC(=O)NCCOC(=O)c1ccc(-c2ccc(F)cc2C)c(F)c1.
What is the InChIKey of 2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate?
The InChIKey is KMMFLFROBMAAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3/c1-3-22-19(25)23-8-9-26-18(24)13-4-6-16(17(21)11-13)15-7-5-14(20)10-12(15)2/h4-7,10-11H,3,8-9H2,1-2H3,(H2,22,23,25).
What are the key properties of 2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate?
2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate has a molecular weight of 362.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoylamino)ethyl 3-fluoro-4-(4-fluoro-2-methylphenyl)benzoate is sourced from PubChem (CID 86967478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).