6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one

C23H26F2N2O2 — CID 22669084

IUPAC6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3CCC(NCCCCc4ccc(F)c(F)c4)CC3)cc2o1
InChIInChI=1S/C23H26F2N2O2/c24-19-10-4-15(13-20(19)25)3-1-2-12-26-18-8-5-16(6-9-18)17-7-11-21-22(14-17)29-23(28)27-21/h4,7,10-11,13-14,16,18,26H,1-3,5-6,8-9,12H2,(H,27,28)
InChIKeyXDQVZLUAOPHEGT-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.04
Rot. Bonds7

About 6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one

6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one (PubChem CID 22669084) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is 6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
PubChem CID22669084
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3CCC(NCCCCc4ccc(F)c(F)c4)CC3)cc2o1
InChIInChI=1S/C23H26F2N2O2/c24-19-10-4-15(13-20(19)25)3-1-2-12-26-18-8-5-16(6-9-18)17-7-11-21-22(14-17)29-23(28)27-21/h4,7,10-11,13-14,16,18,26H,1-3,5-6,8-9,12H2,(H,27,28)
InChIKeyXDQVZLUAOPHEGT-UHFFFAOYSA-N
XLogP5.04
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.04
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

6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
CID 22669095
(E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
CID 142099367
6-[2-(cyclopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 82262244
6-[(cyclopropylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 82491853
N-[4-(3,4-difluorophenyl)butyl]cyclopentanamine
CID 98016483
6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide
CID 142099418
6-[4-[methyl-[3-(4-methylphenyl)propyl]amino]cyclohexyl]-3H-1,3-benzoxazol-2-one
CID 10110223
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
N-[6-(3-fluoro-4-methoxyphenyl)hexyl]cyclopropanamine
CID 65306006
6-[methyl-[2-[(4-phenylcyclohexyl)amino]ethyl]amino]-3H-1,3-benzoxazol-2-one
CID 10155738
6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one
CID 115206901
N-[6-(3,4-dimethylphenyl)hexyl]cyclopropanamine
CID 65308417

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one (CID 22669084) is 6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C3CCC(NCCCCc4ccc(F)c(F)c4)CC3)cc2o1.
What is the InChIKey of 6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is XDQVZLUAOPHEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c24-19-10-4-15(13-20(19)25)3-1-2-12-26-18-8-5-16(6-9-18)17-7-11-21-22(14-17)29-23(28)27-21/h4,7,10-11,13-14,16,18,26H,1-3,5-6,8-9,12H2,(H,27,28).
What are the key properties of 6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one?
6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 400.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 22669084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).