N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide

C21H22N2O4 — CID 46977351

IUPACN-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc(C)ccc1OCCNC(=O)c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H22N2O4/c1-14-8-9-18(19(12-14)26-3)27-11-10-22-20(24)17-13-23(2)21(25)16-7-5-4-6-15(16)17/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)
InChIKeyRLRSLIDCNBKPRN-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.66
Rot. Bonds6

About N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide

N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 46977351) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID46977351
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc(C)ccc1OCCNC(=O)c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H22N2O4/c1-14-8-9-18(19(12-14)26-3)27-11-10-22-20(24)17-13-23(2)21(25)16-7-5-4-6-15(16)17/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)
InChIKeyRLRSLIDCNBKPRN-UHFFFAOYSA-N
XLogP2.66
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[2-(2-methoxy-4-methylphenoxy)ethyl]benzamide
CID 113101791
N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 6624925
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 43009457
N-[2-(4-methoxyphenoxy)ethyl]-1-methylindole-3-carboxamide
CID 17492048
N-[2-(2-methoxy-4-methylphenoxy)ethyl]cyclopropanecarboxamide
CID 113101778
N-[3-(2-fluorophenoxy)propyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18120320
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
N-[2-(2,4-dimethylphenoxy)ethyl]-2-hydroxybenzamide
CID 31448668
1-(3,5-dimethylphenyl)-3-[2-(2-methoxy-4-methylphenoxy)ethyl]urea
CID 112975337
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-methoxybenzamide
CID 113102932
1-[(2-chlorophenyl)methyl]-3-[2-(2-methoxy-4-methylphenoxy)ethyl]urea
CID 112975273
N-[3-(dipropylamino)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 22422524

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide (CID 46977351) is N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide is COc1cc(C)ccc1OCCNC(=O)c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is RLRSLIDCNBKPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-8-9-18(19(12-14)26-3)27-11-10-22-20(24)17-13-23(2)21(25)16-7-5-4-6-15(16)17/h4-9,12-13H,10-11H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide?
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 46977351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).