[4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate

C18H25FN2O3 — CID 86842992

IUPAC[4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate
SMILESCCNC(=O)NC1CCC(OC(=O)CCc2cccc(F)c2)CC1
InChIInChI=1S/C18H25FN2O3/c1-2-20-18(23)21-15-7-9-16(10-8-15)24-17(22)11-6-13-4-3-5-14(19)12-13/h3-5,12,15-16H,2,6-11H2,1H3,(H2,20,21,23)
InChIKeyYKTUTNUUNHHANO-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.93
Rot. Bonds6

About [4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate

[4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate (PubChem CID 86842992) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is [4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Name[4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate
PubChem CID86842992
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name[4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate
SMILESCCNC(=O)NC1CCC(OC(=O)CCc2cccc(F)c2)CC1
InChIInChI=1S/C18H25FN2O3/c1-2-20-18(23)21-15-7-9-16(10-8-15)24-17(22)11-6-13-4-3-5-14(19)12-13/h3-5,12,15-16H,2,6-11H2,1H3,(H2,20,21,23)
InChIKeyYKTUTNUUNHHANO-UHFFFAOYSA-N
XLogP2.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate?
The IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate (CID 86842992) is [4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate.
What is the SMILES notation for [4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate?
The canonical SMILES for [4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate is CCNC(=O)NC1CCC(OC(=O)CCc2cccc(F)c2)CC1.
What is the InChIKey of [4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate?
The InChIKey is YKTUTNUUNHHANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-2-20-18(23)21-15-7-9-16(10-8-15)24-17(22)11-6-13-4-3-5-14(19)12-13/h3-5,12,15-16H,2,6-11H2,1H3,(H2,20,21,23).
What are the key properties of [4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate?
[4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate has a molecular weight of 336.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoylamino)cyclohexyl] 3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 86842992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).