N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C15H22N2O3 — CID 111439571

IUPACN-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2c1CCN(CCOCCO)C2
InChIInChI=1S/C15H22N2O3/c1-12(19)16-15-4-2-3-13-11-17(6-5-14(13)15)7-9-20-10-8-18/h2-4,18H,5-11H2,1H3,(H,16,19)
InChIKeyKNXKABSPCBGMBI-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.01
Rot. Bonds6

About N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 111439571) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID111439571
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2c1CCN(CCOCCO)C2
InChIInChI=1S/C15H22N2O3/c1-12(19)16-15-4-2-3-13-11-17(6-5-14(13)15)7-9-20-10-8-18/h2-4,18H,5-11H2,1H3,(H,16,19)
InChIKeyKNXKABSPCBGMBI-UHFFFAOYSA-N
XLogP1.01
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146126036
N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 166232149
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dichlorophenyl)acetamide
CID 78903923
N-(2-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 47293347
5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47065776
5-acetamido-N-(cyclopentylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47065964
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-[2-(4-piperazin-1-yl-1,3-dihydroisoindol-2-yl)ethoxy]ethanol
CID 82163580
2-[2-(2-hydroxyethoxy)ethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163493
2-[2-oxo-2-[(2-propyl-1,3-dihydroisoindol-4-yl)amino]ethoxy]-N-(2-propyl-1,3-dihydroisoindol-4-yl)acetamide
CID 166186487
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 111439571) is N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is CC(=O)Nc1cccc2c1CCN(CCOCCO)C2.
What is the InChIKey of N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is KNXKABSPCBGMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12(19)16-15-4-2-3-13-11-17(6-5-14(13)15)7-9-20-10-8-18/h2-4,18H,5-11H2,1H3,(H,16,19).
What are the key properties of N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 278.35 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 111439571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).