N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide

C26H23N3O6 — CID 16572656

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C26H23N3O6/c1-16-26(32)29(20-8-4-5-9-21(20)35-16)13-12-24(30)28-19-7-3-2-6-18(19)25(31)27-17-10-11-22-23(14-17)34-15-33-22/h2-11,14,16H,12-13,15H2,1H3,(H,27,31)(H,28,30)
InChIKeyIVHRRULJIQBMPV-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.81
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide

N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide (PubChem CID 16572656) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide
PubChem CID16572656
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C26H23N3O6/c1-16-26(32)29(20-8-4-5-9-21(20)35-16)13-12-24(30)28-19-7-3-2-6-18(19)25(31)27-17-10-11-22-23(14-17)34-15-33-22/h2-11,14,16H,12-13,15H2,1H3,(H,27,31)(H,28,30)
InChIKeyIVHRRULJIQBMPV-UHFFFAOYSA-N
XLogP3.81
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119618679
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132242
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
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CID 55451332
N-(4-chloro-2-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265149
N-(2-cyclopentylsulfanylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55615383
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55614384
N-(1,3-benzodioxol-5-yl)-2-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 17435797
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46533170
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680
N-(2-chloro-4-fluorophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide (CID 16572656) is N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide is CC1Oc2ccccc2N(CCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide?
The InChIKey is IVHRRULJIQBMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-16-26(32)29(20-8-4-5-9-21(20)35-16)13-12-24(30)28-19-7-3-2-6-18(19)25(31)27-17-10-11-22-23(14-17)34-15-33-22/h2-11,14,16H,12-13,15H2,1H3,(H,27,31)(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide has a molecular weight of 473.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzamide is sourced from PubChem (CID 16572656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).