[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate

C19H19N3O4 — CID 2559155

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19N3O4/c20-19(25)21-16-7-5-14(6-8-16)18(24)26-12-17(23)22-10-9-13-3-1-2-4-15(13)11-22/h1-8H,9-12H2,(H3,20,21,25)
InChIKeyRTPKTZBKVIJOTH-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.92
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate (PubChem CID 2559155) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate
PubChem CID2559155
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H19N3O4/c20-19(25)21-16-7-5-14(6-8-16)18(24)26-12-17(23)22-10-9-13-3-1-2-4-15(13)11-22/h1-8H,9-12H2,(H3,20,21,25)
InChIKeyRTPKTZBKVIJOTH-UHFFFAOYSA-N
XLogP1.92
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
Ethyl 4-(1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate
CID 362861
N-Acetylprocaine
CID 151400
ethyl 4-[(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)amino]benzoate
CID 970289
[2-(Cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370496
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2371360
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2391569
[2-[Methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2431002
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 4034846
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 4305010
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4344299

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate (CID 2559155) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate is NC(=O)Nc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The InChIKey is RTPKTZBKVIJOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c20-19(25)21-16-7-5-14(6-8-16)18(24)26-12-17(23)22-10-9-13-3-1-2-4-15(13)11-22/h1-8H,9-12H2,(H3,20,21,25).
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate has a molecular weight of 353.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2559155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).