[4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate

C16H20F2N2O3 — CID 47592201

IUPAC[4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate
SMILESCCNC(=O)NC1CCC(OC(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H20F2N2O3/c1-2-19-16(22)20-11-4-6-12(7-5-11)23-15(21)13-8-3-10(17)9-14(13)18/h3,8-9,11-12H,2,4-7H2,1H3,(H2,19,20,22)
InChIKeyYVVPBAXVLLMBFM-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.75
Rot. Bonds4

About [4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate

[4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate (PubChem CID 47592201) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is [4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate
PubChem CID47592201
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name[4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate
SMILESCCNC(=O)NC1CCC(OC(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C16H20F2N2O3/c1-2-19-16(22)20-11-4-6-12(7-5-11)23-15(21)13-8-3-10(17)9-14(13)18/h3,8-9,11-12H,2,4-7H2,1H3,(H2,19,20,22)
InChIKeyYVVPBAXVLLMBFM-UHFFFAOYSA-N
XLogP2.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate?
The IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate (CID 47592201) is [4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate.
What is the SMILES notation for [4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate?
The canonical SMILES for [4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate is CCNC(=O)NC1CCC(OC(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of [4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate?
The InChIKey is YVVPBAXVLLMBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-2-19-16(22)20-11-4-6-12(7-5-11)23-15(21)13-8-3-10(17)9-14(13)18/h3,8-9,11-12H,2,4-7H2,1H3,(H2,19,20,22).
What are the key properties of [4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate?
[4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate has a molecular weight of 326.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoylamino)cyclohexyl] 2,4-difluorobenzoate is sourced from PubChem (CID 47592201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).