N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide

C18H14Cl2N2O2 — CID 86198865

IUPACN-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cl)c(Cl)c1COc1cccc2cnccc12
InChIInChI=1S/C18H14Cl2N2O2/c1-11(23)22-16-6-5-15(19)18(20)14(16)10-24-17-4-2-3-12-9-21-8-7-13(12)17/h2-9H,10H2,1H3,(H,22,23)
InChIKeyVYTLVOUGASFPDZ-UHFFFAOYSA-N
MW361.23 g/mol
LogP5.08
Rot. Bonds4

About N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide

N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide (PubChem CID 86198865) has the molecular formula C18H14Cl2N2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide
PubChem CID86198865
Molecular FormulaC18H14Cl2N2O2
Molecular Weight361.23 g/mol
Exact Mass360.04
IUPAC NameN-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cl)c(Cl)c1COc1cccc2cnccc12
InChIInChI=1S/C18H14Cl2N2O2/c1-11(23)22-16-6-5-15(19)18(20)14(16)10-24-17-4-2-3-12-9-21-8-7-13(12)17/h2-9H,10H2,1H3,(H,22,23)
InChIKeyVYTLVOUGASFPDZ-UHFFFAOYSA-N
XLogP5.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.23
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide?
The IUPAC name of N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide (CID 86198865) is N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide.
What is the SMILES notation for N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide?
The canonical SMILES for N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide is CC(=O)Nc1ccc(Cl)c(Cl)c1COc1cccc2cnccc12.
What is the InChIKey of N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide?
The InChIKey is VYTLVOUGASFPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2/c1-11(23)22-16-6-5-15(19)18(20)14(16)10-24-17-4-2-3-12-9-21-8-7-13(12)17/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide?
N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide has a molecular weight of 361.23 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide is sourced from PubChem (CID 86198865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).