[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

C21H22ClFN2O3 — CID 9007300

IUPAC[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCC1CCN(c2ccc(NC(=O)COC(=O)c3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C21H22ClFN2O3/c1-14-9-11-25(12-10-14)16-7-5-15(6-8-16)24-19(26)13-28-21(27)20-17(22)3-2-4-18(20)23/h2-8,14H,9-13H2,1H3,(H,24,26)
InChIKeyNZWJXCGNBRNXEP-UHFFFAOYSA-N
MW404.87 g/mol
LogP4.51
Rot. Bonds5

About [2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 9007300) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is [2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID9007300
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCC1CCN(c2ccc(NC(=O)COC(=O)c3c(F)cccc3Cl)cc2)CC1
InChIInChI=1S/C21H22ClFN2O3/c1-14-9-11-25(12-10-14)16-7-5-15(6-8-16)24-19(26)13-28-21(27)20-17(22)3-2-4-18(20)23/h2-8,14H,9-13H2,1H3,(H,24,26)
InChIKeyNZWJXCGNBRNXEP-UHFFFAOYSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.51
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] 2,6-difluorobenzoate
CID 9203360
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 16624736
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-chloro-6-fluorobenzoate
CID 9414905
[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820713
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 2501169
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-(3-acetamidoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820358
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 7820383
2-chloro-N-[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]benzamide
CID 9033716
[2-(4-chloroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723836
2-ethoxy-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 60668633
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2388592

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 9007300) is [2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is CC1CCN(c2ccc(NC(=O)COC(=O)c3c(F)cccc3Cl)cc2)CC1.
What is the InChIKey of [2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is NZWJXCGNBRNXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-14-9-11-25(12-10-14)16-7-5-15(6-8-16)24-19(26)13-28-21(27)20-17(22)3-2-4-18(20)23/h2-8,14H,9-13H2,1H3,(H,24,26).
What are the key properties of [2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 404.87 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 9007300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).