N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide

C22H22N2O4 — CID 650998

IUPACN-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide
SMILESCC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C22H22N2O4/c1-14-5-3-4-6-16(14)7-8-24(15(2)25)12-18-9-17-10-20-21(28-13-27-20)11-19(17)23-22(18)26/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,23,26)
InChIKeyVJHSCEQMEWVSEP-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.16
Rot. Bonds5

About N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide

N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide (PubChem CID 650998) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide
PubChem CID650998
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide
SMILESCC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C22H22N2O4/c1-14-5-3-4-6-16(14)7-8-24(15(2)25)12-18-9-17-10-20-21(28-13-27-20)11-19(17)23-22(18)26/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,23,26)
InChIKeyVJHSCEQMEWVSEP-UHFFFAOYSA-N
XLogP3.16
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide (CID 650998) is N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide is CC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide?
The InChIKey is VJHSCEQMEWVSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-5-3-4-6-16(14)7-8-24(15(2)25)12-18-9-17-10-20-21(28-13-27-20)11-19(17)23-22(18)26/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide?
N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide has a molecular weight of 378.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide is sourced from PubChem (CID 650998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).