N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide

C25H21N3O4 — CID 46324664

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
SMILESCc1nc2ccccc2n(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)c1=O
InChIInChI=1S/C25H21N3O4/c1-16-25(30)28(21-5-3-2-4-20(21)27-16)14-17-6-9-19(10-7-17)24(29)26-13-18-8-11-22-23(12-18)32-15-31-22/h2-12H,13-15H2,1H3,(H,26,29)
InChIKeyHCWUOPWDODKWBR-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.41
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide (PubChem CID 46324664) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
PubChem CID46324664
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
SMILESCc1nc2ccccc2n(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)c1=O
InChIInChI=1S/C25H21N3O4/c1-16-25(30)28(21-5-3-2-4-20(21)27-16)14-17-6-9-19(10-7-17)24(29)26-13-18-8-11-22-23(12-18)32-15-31-22/h2-12H,13-15H2,1H3,(H,26,29)
InChIKeyHCWUOPWDODKWBR-UHFFFAOYSA-N
XLogP3.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324360
N-[(3-chlorophenyl)methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324645
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
CID 46325057
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-propylbenzamide
CID 46324669
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-4-carboxamide
CID 30444920
N-(1,3-benzodioxol-5-ylmethyl)-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 46247440
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide
CID 18681073
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
CID 10252886
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 92869686
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324731

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide (CID 46324664) is N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide is Cc1nc2ccccc2n(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
The InChIKey is HCWUOPWDODKWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-16-25(30)28(21-5-3-2-4-20(21)27-16)14-17-6-9-19(10-7-17)24(29)26-13-18-8-11-22-23(12-18)32-15-31-22/h2-12H,13-15H2,1H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide has a molecular weight of 427.46 g/mol, XLogP of 3.41, 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)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide is sourced from PubChem (CID 46324664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).