N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C13H18N2O2 — CID 16645822

IUPACN-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOCCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H18N2O2/c1-17-9-7-14-13(16)15-8-6-11-4-2-3-5-12(11)10-15/h2-5H,6-10H2,1H3,(H,14,16)
InChIKeyXIGAGTPYXKLJLU-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.40
Rot. Bonds3

About N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 16645822) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID16645822
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOCCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H18N2O2/c1-17-9-7-14-13(16)15-8-6-11-4-2-3-5-12(11)10-15/h2-5H,6-10H2,1H3,(H,14,16)
InChIKeyXIGAGTPYXKLJLU-UHFFFAOYSA-N
XLogP1.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 16645822) is N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COCCNC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XIGAGTPYXKLJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-9-7-14-13(16)15-8-6-11-4-2-3-5-12(11)10-15/h2-5H,6-10H2,1H3,(H,14,16).
What are the key properties of N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 16645822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).