[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

C20H25FN2O5 — CID 8667448

IUPAC[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)NC(=O)NCCC2=CCCCC2)cc1F
InChIInChI=1S/C20H25FN2O5/c1-27-17-8-7-15(11-16(17)21)12-19(25)28-13-18(24)23-20(26)22-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12-13H2,1H3,(H2,22,23,24,26)
InChIKeySZTNABZUSRYHTC-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.64
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667448) has the molecular formula C20H25FN2O5 and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667448
Molecular FormulaC20H25FN2O5
Molecular Weight392.43 g/mol
Exact Mass392.17
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)NC(=O)NCCC2=CCCCC2)cc1F
InChIInChI=1S/C20H25FN2O5/c1-27-17-8-7-15(11-16(17)21)12-19(25)28-13-18(24)23-20(26)22-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12-13H2,1H3,(H2,22,23,24,26)
InChIKeySZTNABZUSRYHTC-UHFFFAOYSA-N
XLogP2.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432639
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667447
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46609621
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667626
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667128
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667611
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 3881246
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766371
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960087
trans-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019494
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604104

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667448) is [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)NC(=O)NCCC2=CCCCC2)cc1F.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is SZTNABZUSRYHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O5/c1-27-17-8-7-15(11-16(17)21)12-19(25)28-13-18(24)23-20(26)22-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12-13H2,1H3,(H2,22,23,24,26).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 392.43 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).