N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide

C19H18N2O2 — CID 166186678

IUPACN-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide
SMILESCc1cccc(OCCNC(=O)c2cncc3ccccc23)c1
InChIInChI=1S/C19H18N2O2/c1-14-5-4-7-16(11-14)23-10-9-21-19(22)18-13-20-12-15-6-2-3-8-17(15)18/h2-8,11-13H,9-10H2,1H3,(H,21,22)
InChIKeyYWNXXMXAOWCADM-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.35
Rot. Bonds5

About N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide

N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide (PubChem CID 166186678) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide
PubChem CID166186678
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC NameN-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide
SMILESCc1cccc(OCCNC(=O)c2cncc3ccccc23)c1
InChIInChI=1S/C19H18N2O2/c1-14-5-4-7-16(11-14)23-10-9-21-19(22)18-13-20-12-15-6-2-3-8-17(15)18/h2-8,11-13H,9-10H2,1H3,(H,21,22)
InChIKeyYWNXXMXAOWCADM-UHFFFAOYSA-N
XLogP3.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydrazinyl-N-[2-(3-methylphenoxy)ethyl]pyridine-4-carboxamide
CID 105071680
6-chloro-N-[2-(3-methylphenoxy)ethyl]pyrazine-2-carboxamide
CID 103186858
2,3-dihydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 114344196
[2-[2-(3-methylphenoxy)ethylcarbamoyl]phenyl] acetate
CID 86574466
6-methyl-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 18148810
2-ethoxy-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 27859242
2-hydrazinyl-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 62235691
2-fluoro-6-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104916567
6-amino-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 62072454
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78797116
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
3-[2-(3-methylphenoxy)ethylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369462

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide (CID 166186678) is N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide is Cc1cccc(OCCNC(=O)c2cncc3ccccc23)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide?
The InChIKey is YWNXXMXAOWCADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14-5-4-7-16(11-14)23-10-9-21-19(22)18-13-20-12-15-6-2-3-8-17(15)18/h2-8,11-13H,9-10H2,1H3,(H,21,22).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide?
N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 166186678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).