N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide

C21H20N2O5 — CID 30134009

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide
SMILESCCOc1ccc2c(c1)c(=O)c(C(=O)NCc1ccc3c(c1)OCO3)cn2C
InChIInChI=1S/C21H20N2O5/c1-3-26-14-5-6-17-15(9-14)20(24)16(11-23(17)2)21(25)22-10-13-4-7-18-19(8-13)28-12-27-18/h4-9,11H,3,10,12H2,1-2H3,(H,22,25)
InChIKeyQJWAGBQKNGBARG-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.60
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide (PubChem CID 30134009) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide
PubChem CID30134009
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide
SMILESCCOc1ccc2c(c1)c(=O)c(C(=O)NCc1ccc3c(c1)OCO3)cn2C
InChIInChI=1S/C21H20N2O5/c1-3-26-14-5-6-17-15(9-14)20(24)16(11-23(17)2)21(25)22-10-13-4-7-18-19(8-13)28-12-27-18/h4-9,11H,3,10,12H2,1-2H3,(H,22,25)
InChIKeyQJWAGBQKNGBARG-UHFFFAOYSA-N
XLogP2.60
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethoxy-N-[(4-methoxyphenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxamide
CID 30133854
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide
CID 20859199
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932
6-ethoxy-1-methyl-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide
CID 30134066
6-ethoxy-1-methyl-N-(4-methylphenyl)-4-oxoquinoline-3-carboxamide
CID 30133873
6-ethoxy-1-methyl-4-oxo-N-[(2R)-pentan-2-yl]quinoline-3-carboxamide
CID 30134022
6-ethoxy-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-4-one
CID 30133978
6-ethoxy-1-methyl-4-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide
CID 30133856
6-ethoxy-1-methyl-4-oxo-N-(4-propan-2-ylphenyl)quinoline-3-carboxamide
CID 30133888
6-ethoxy-1-methyl-3-(4-methylpiperazine-1-carbonyl)quinolin-4-one
CID 30133993
N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859318
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
CID 109022658

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide (CID 30134009) is N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide is CCOc1ccc2c(c1)c(=O)c(C(=O)NCc1ccc3c(c1)OCO3)cn2C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide?
The InChIKey is QJWAGBQKNGBARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-26-14-5-6-17-15(9-14)20(24)16(11-23(17)2)21(25)22-10-13-4-7-18-19(8-13)28-12-27-18/h4-9,11H,3,10,12H2,1-2H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxy-1-methyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 30134009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).