N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide

C15H19N3O3 — CID 108525634

IUPACN-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
SMILESCC(=O)NCCNC(=O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H19N3O3/c1-11(19)16-7-8-17-14(20)15(21)18-9-6-12-4-2-3-5-13(12)10-18/h2-5H,6-10H2,1H3,(H,16,19)(H,17,20)
InChIKeyDLBIHSPMYGOOKN-UHFFFAOYSA-N
MW289.34 g/mol
LogP-0.18
Rot. Bonds3

About N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide

N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide (PubChem CID 108525634) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
PubChem CID108525634
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC NameN-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
SMILESCC(=O)NCCNC(=O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H19N3O3/c1-11(19)16-7-8-17-14(20)15(21)18-9-6-12-4-2-3-5-13(12)10-18/h2-5H,6-10H2,1H3,(H,16,19)(H,17,20)
InChIKeyDLBIHSPMYGOOKN-UHFFFAOYSA-N
XLogP-0.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2-oxoacetamide
CID 108506402
N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108506566
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
N-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 18108201
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 108518342
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108525679
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
N-benzhydryl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108508045

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide (CID 108525634) is N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide is CC(=O)NCCNC(=O)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The InChIKey is DLBIHSPMYGOOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11(19)16-7-8-17-14(20)15(21)18-9-6-12-4-2-3-5-13(12)10-18/h2-5H,6-10H2,1H3,(H,16,19)(H,17,20).
What are the key properties of N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide has a molecular weight of 289.34 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide is sourced from PubChem (CID 108525634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).