[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C18H22ClNO3 — CID 4085368

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CC1CC2CCC1C2
InChIInChI=1S/C18H22ClNO3/c1-11-2-5-15(19)9-16(11)20-17(21)10-23-18(22)8-14-7-12-3-4-13(14)6-12/h2,5,9,12-14H,3-4,6-8,10H2,1H3,(H,20,21)
InChIKeyBOYZVVONRGESGF-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.96
Rot. Bonds5

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 4085368) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID4085368
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CC1CC2CCC1C2
InChIInChI=1S/C18H22ClNO3/c1-11-2-5-15(19)9-16(11)20-17(21)10-23-18(22)8-14-7-12-3-4-13(14)6-12/h2,5,9,12-14H,3-4,6-8,10H2,1H3,(H,20,21)
InChIKeyBOYZVVONRGESGF-UHFFFAOYSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate with MolForge

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Related Compounds

[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4348199
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4348741
[2-(4-Methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2335004
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2335922
[2-(4-Ethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2356404
[2-(4-Acetamidoanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2375779
[2-(4-Fluoroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4225943
[2-(2,5-Dichloroanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4345007
[1-(3-Chloroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 3650521
[2-(2-Chloroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3668387
[2-(2,5-Dimethylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4992070
[2-(2,6-Diethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353652

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 4085368) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is Cc1ccc(Cl)cc1NC(=O)COC(=O)CC1CC2CCC1C2.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is BOYZVVONRGESGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-11-2-5-15(19)9-16(11)20-17(21)10-23-18(22)8-14-7-12-3-4-13(14)6-12/h2,5,9,12-14H,3-4,6-8,10H2,1H3,(H,20,21).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 335.83 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 4085368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).