[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate

C21H22F2N2O3 — CID 9203360

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H22F2N2O3/c22-17-6-5-7-18(23)20(17)21(27)28-14-19(26)24-15-8-10-16(11-9-15)25-12-3-1-2-4-13-25/h5-11H,1-4,12-14H2,(H,24,26)
InChIKeySOHALLFQFMWTGN-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.14
Rot. Bonds5

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 9203360) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID9203360
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H22F2N2O3/c22-17-6-5-7-18(23)20(17)21(27)28-14-19(26)24-15-8-10-16(11-9-15)25-12-3-1-2-4-13-25/h5-11H,1-4,12-14H2,(H,24,26)
InChIKeySOHALLFQFMWTGN-UHFFFAOYSA-N
XLogP4.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate
CID 9198592
[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007300
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9483570
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
CID 7378641
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-chloro-6-fluorobenzoate
CID 9414905
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504
[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725764
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 2501169
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dihydroxybenzoate
CID 7870792

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate (CID 9203360) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate is O=C(COC(=O)c1c(F)cccc1F)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is SOHALLFQFMWTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c22-17-6-5-7-18(23)20(17)21(27)28-14-19(26)24-15-8-10-16(11-9-15)25-12-3-1-2-4-13-25/h5-11H,1-4,12-14H2,(H,24,26).
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 388.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 9203360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).