[2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate

C19H15ClN2O3 — CID 71823393

IUPAC[2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
SMILESCc1cccc(Cl)c1NC(=O)COC(=O)c1nccc2ccccc12
InChIInChI=1S/C19H15ClN2O3/c1-12-5-4-8-15(20)17(12)22-16(23)11-25-19(24)18-14-7-3-2-6-13(14)9-10-21-18/h2-10H,11H2,1H3,(H,22,23)
InChIKeyHUQIXMLXPPTQEU-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.99
Rot. Bonds4

About [2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate

[2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate (PubChem CID 71823393) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is [2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
PubChem CID71823393
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name[2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
SMILESCc1cccc(Cl)c1NC(=O)COC(=O)c1nccc2ccccc12
InChIInChI=1S/C19H15ClN2O3/c1-12-5-4-8-15(20)17(12)22-16(23)11-25-19(24)18-14-7-3-2-6-13(14)9-10-21-18/h2-10H,11H2,1H3,(H,22,23)
InChIKeyHUQIXMLXPPTQEU-UHFFFAOYSA-N
XLogP3.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823430
[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823431
[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823384
[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823440
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625274
[2-(2-chloro-6-methylanilino)-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-dimethylazanium
CID 20801
2-(5-chloroquinolin-8-yl)oxy-N-(2,6-dimethylphenyl)acetamide
CID 8716363
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 2463363
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2359410
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468120
[2-(2-methylanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2624946
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenoxy)acetate
CID 2467910

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The IUPAC name of [2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate (CID 71823393) is [2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The canonical SMILES for [2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate is Cc1cccc(Cl)c1NC(=O)COC(=O)c1nccc2ccccc12.
What is the InChIKey of [2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The InChIKey is HUQIXMLXPPTQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-12-5-4-8-15(20)17(12)22-16(23)11-25-19(24)18-14-7-3-2-6-13(14)9-10-21-18/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of [2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
[2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate has a molecular weight of 354.79 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate is sourced from PubChem (CID 71823393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).