[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate

C19H15ClN2O3 — CID 71823431

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nccc3ccccc23)c(Cl)c1
InChIInChI=1S/C19H15ClN2O3/c1-12-6-7-16(15(20)10-12)22-17(23)11-25-19(24)18-14-5-3-2-4-13(14)8-9-21-18/h2-10H,11H2,1H3,(H,22,23)
InChIKeySAHUMNZNAZZJEM-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.99
Rot. Bonds4

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate (PubChem CID 71823431) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
PubChem CID71823431
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nccc3ccccc23)c(Cl)c1
InChIInChI=1S/C19H15ClN2O3/c1-12-6-7-16(15(20)10-12)22-17(23)11-25-19(24)18-14-5-3-2-4-13(14)8-9-21-18/h2-10H,11H2,1H3,(H,22,23)
InChIKeySAHUMNZNAZZJEM-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-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2540932
[2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823393
[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823384
[2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823430
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816055
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758284
N-(2-chloro-4-methylphenyl)-2-naphthalen-2-yloxyacetamide
CID 7926753
[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823440
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2507011
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954887
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703385
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612544

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate (CID 71823431) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate is Cc1ccc(NC(=O)COC(=O)c2nccc3ccccc23)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The InChIKey is SAHUMNZNAZZJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-12-6-7-16(15(20)10-12)22-17(23)11-25-19(24)18-14-5-3-2-4-13(14)8-9-21-18/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
[2-(2-chloro-4-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-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate is sourced from PubChem (CID 71823431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).