2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid

C14H18N2O4 — CID 79463816

IUPAC2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H18N2O4/c17-13(18)10-20-8-6-15-14(19)16-7-5-11-3-1-2-4-12(11)9-16/h1-4H,5-10H2,(H,15,19)(H,17,18)
InChIKeyPIKJFQSVQFPQTG-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.86
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid

2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid (PubChem CID 79463816) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
PubChem CID79463816
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H18N2O4/c17-13(18)10-20-8-6-15-14(19)16-7-5-11-3-1-2-4-12(11)9-16/h1-4H,5-10H2,(H,15,19)(H,17,18)
InChIKeyPIKJFQSVQFPQTG-UHFFFAOYSA-N
XLogP0.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid
CID 79463216
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 112974432
2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethoxy]acetic acid
CID 106315939
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N-[2-(3-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41253166
N-[2-(3-ethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 112971854
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119349582
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018861

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid (CID 79463816) is 2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid is O=C(O)COCCNC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid?
The InChIKey is PIKJFQSVQFPQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-13(18)10-20-8-6-15-14(19)16-7-5-11-3-1-2-4-12(11)9-16/h1-4H,5-10H2,(H,15,19)(H,17,18).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid?
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid is sourced from PubChem (CID 79463816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).