4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide

C22H32ClFN2O2 — CID 153338572

IUPAC4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide
SMILESCCNC(=O)C1(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CCOCC1
InChIInChI=1S/C22H32ClFN2O2/c1-2-25-21(27)22(10-13-28-14-11-22)26-12-9-16-3-5-17(6-4-16)19-8-7-18(24)15-20(19)23/h7-8,15-17,26H,2-6,9-14H2,1H3,(H,25,27)
InChIKeyCMBUAMFPQPYZFG-UHFFFAOYSA-N
MW410.96 g/mol
LogP4.42
Rot. Bonds7

About 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide

4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide (PubChem CID 153338572) has the molecular formula C22H32ClFN2O2 and a molecular weight of 410.96 g/mol. Its IUPAC name is 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide
PubChem CID153338572
Molecular FormulaC22H32ClFN2O2
Molecular Weight410.96 g/mol
Exact Mass410.21
IUPAC Name4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide
SMILESCCNC(=O)C1(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CCOCC1
InChIInChI=1S/C22H32ClFN2O2/c1-2-25-21(27)22(10-13-28-14-11-22)26-12-9-16-3-5-17(6-4-16)19-8-7-18(24)15-20(19)23/h7-8,15-17,26H,2-6,9-14H2,1H3,(H,25,27)
InChIKeyCMBUAMFPQPYZFG-UHFFFAOYSA-N
XLogP4.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.96
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide?
The IUPAC name of 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide (CID 153338572) is 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide.
What is the SMILES notation for 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide?
The canonical SMILES for 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide is CCNC(=O)C1(NCCC2CCC(c3ccc(F)cc3Cl)CC2)CCOCC1.
What is the InChIKey of 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide?
The InChIKey is CMBUAMFPQPYZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClFN2O2/c1-2-25-21(27)22(10-13-28-14-11-22)26-12-9-16-3-5-17(6-4-16)19-8-7-18(24)15-20(19)23/h7-8,15-17,26H,2-6,9-14H2,1H3,(H,25,27).
What are the key properties of 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide?
4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide has a molecular weight of 410.96 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethylamino]-N-ethyloxane-4-carboxamide is sourced from PubChem (CID 153338572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).