[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate

C21H22F2N2O3 — CID 9483570

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)c(F)c1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H22F2N2O3/c22-18-10-5-15(13-19(18)23)21(27)28-14-20(26)24-16-6-8-17(9-7-16)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14H2,(H,24,26)
InChIKeyIYHZQBUKZFTWTG-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.14
Rot. Bonds5

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate (PubChem CID 9483570) 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] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
PubChem CID9483570
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)c(F)c1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C21H22F2N2O3/c22-18-10-5-15(13-19(18)23)21(27)28-14-20(26)24-16-6-8-17(9-7-16)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14H2,(H,24,26)
InChIKeyIYHZQBUKZFTWTG-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-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3-fluorobenzoate
CID 9198592
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-hydroxybenzoate
CID 7378641
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203360
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201384
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2496074
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 18281474

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate (CID 9483570) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate is O=C(COC(=O)c1ccc(F)c(F)c1)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate?
The InChIKey is IYHZQBUKZFTWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c22-18-10-5-15(13-19(18)23)21(27)28-14-20(26)24-16-6-8-17(9-7-16)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14H2,(H,24,26).
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-difluorobenzoate?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 3,4-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] 3,4-difluorobenzoate is sourced from PubChem (CID 9483570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).