N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C20H20N2O5 — CID 3241027

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1ccc2c(c1)N(CCC(=O)NCc1ccc3c(c1)OCO3)C(=O)CO2
InChIInChI=1S/C20H20N2O5/c1-13-2-4-16-15(8-13)22(20(24)11-25-16)7-6-19(23)21-10-14-3-5-17-18(9-14)27-12-26-17/h2-5,8-9H,6-7,10-12H2,1H3,(H,21,23)
InChIKeyAXBSHMQSHQREHQ-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.16
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 3241027) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID3241027
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1ccc2c(c1)N(CCC(=O)NCc1ccc3c(c1)OCO3)C(=O)CO2
InChIInChI=1S/C20H20N2O5/c1-13-2-4-16-15(8-13)22(20(24)11-25-16)7-6-19(23)21-10-14-3-5-17-18(9-14)27-12-26-17/h2-5,8-9H,6-7,10-12H2,1H3,(H,21,23)
InChIKeyAXBSHMQSHQREHQ-UHFFFAOYSA-N
XLogP2.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 3241027) is N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is Cc1ccc2c(c1)N(CCC(=O)NCc1ccc3c(c1)OCO3)C(=O)CO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is AXBSHMQSHQREHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13-2-4-16-15(8-13)22(20(24)11-25-16)7-6-19(23)21-10-14-3-5-17-18(9-14)27-12-26-17/h2-5,8-9H,6-7,10-12H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 368.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 3241027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).