N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide

C21H22N2O2 — CID 22334698

IUPACN-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCCc1ccc(N(CC)C(=O)c2cn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H22N2O2/c1-4-15-10-12-16(13-11-15)23(5-2)21(25)19-14-22(3)20(24)18-9-7-6-8-17(18)19/h6-14H,4-5H2,1-3H3
InChIKeyOWOCSEZZRXOXQG-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.77
Rot. Bonds4

About N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide

N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 22334698) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID22334698
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC NameN-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCCc1ccc(N(CC)C(=O)c2cn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H22N2O2/c1-4-15-10-12-16(13-11-15)23(5-2)21(25)19-14-22(3)20(24)18-9-7-6-8-17(18)19/h6-14H,4-5H2,1-3H3
InChIKeyOWOCSEZZRXOXQG-UHFFFAOYSA-N
XLogP3.77
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide (CID 22334698) is N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide is CCc1ccc(N(CC)C(=O)c2cn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is OWOCSEZZRXOXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-4-15-10-12-16(13-11-15)23(5-2)21(25)19-14-22(3)20(24)18-9-7-6-8-17(18)19/h6-14H,4-5H2,1-3H3.
What are the key properties of N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide?
N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-ethylphenyl)-2-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 22334698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).