N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide

C14H17N3O — CID 10586322

IUPACN-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cnc(C)c2ccccc12
InChIInChI=1S/C14H17N3O/c1-10-12-5-3-4-6-13(12)14(9-17-10)16-8-7-15-11(2)18/h3-6,9,16H,7-8H2,1-2H3,(H,15,18)
InChIKeyGOTSHIYJBZFYAN-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.09
Rot. Bonds4

About N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide

N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide (PubChem CID 10586322) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide
PubChem CID10586322
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC NameN-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cnc(C)c2ccccc12
InChIInChI=1S/C14H17N3O/c1-10-12-5-3-4-6-13(12)14(9-17-10)16-8-7-15-11(2)18/h3-6,9,16H,7-8H2,1-2H3,(H,15,18)
InChIKeyGOTSHIYJBZFYAN-UHFFFAOYSA-N
XLogP2.09
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide (CID 10586322) is N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide is CC(=O)NCCNc1cnc(C)c2ccccc12.
What is the InChIKey of N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide?
The InChIKey is GOTSHIYJBZFYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-12-5-3-4-6-13(12)14(9-17-10)16-8-7-15-11(2)18/h3-6,9,16H,7-8H2,1-2H3,(H,15,18).
What are the key properties of N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide?
N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide has a molecular weight of 243.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-methylisoquinolin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 10586322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).