2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide

C14H15ClN2O3 — CID 14092040

IUPAC2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide
SMILESCOc1ccc(OC)c2c(CNC(=O)CCl)nccc12
InChIInChI=1S/C14H15ClN2O3/c1-19-11-3-4-12(20-2)14-9(11)5-6-16-10(14)8-17-13(18)7-15/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyJORJVBNIVJNVHR-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.11
Rot. Bonds5

About 2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide

2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide (PubChem CID 14092040) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide
PubChem CID14092040
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide
SMILESCOc1ccc(OC)c2c(CNC(=O)CCl)nccc12
InChIInChI=1S/C14H15ClN2O3/c1-19-11-3-4-12(20-2)14-9(11)5-6-16-10(14)8-17-13(18)7-15/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyJORJVBNIVJNVHR-UHFFFAOYSA-N
XLogP2.11
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,8-dimethoxyisoquinoline-1-carboxylic acid
CID 82390143
2-chloro-N-[(3-methoxy-4-methylphenyl)methyl]acetamide
CID 166403835
2-chloro-N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 82128305
2-chloro-N-[(4-methylpyrimidin-2-yl)methyl]acetamide
CID 166416285
2-chloro-N-[(4-methoxy-3-propoxyphenyl)methyl]acetamide
CID 82110117
N-[(3-acetamido-4-methoxyphenyl)methyl]-2-chloroacetamide
CID 13465084
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
2-chloro-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]acetamide
CID 82110100
3-[(3,4-dimethoxy-2-pyridinyl)methylamino]propan-1-ol
CID 103172250
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320
2-chloro-N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 7136765
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide?
The IUPAC name of 2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide (CID 14092040) is 2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide is COc1ccc(OC)c2c(CNC(=O)CCl)nccc12.
What is the InChIKey of 2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide?
The InChIKey is JORJVBNIVJNVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-19-11-3-4-12(20-2)14-9(11)5-6-16-10(14)8-17-13(18)7-15/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide?
2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide has a molecular weight of 294.74 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5,8-dimethoxyisoquinolin-1-yl)methyl]acetamide is sourced from PubChem (CID 14092040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).