N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C19H19BrN2O4 — CID 3240552

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H19BrN2O4/c1-25-16-7-6-14(20)10-13(16)11-21-18(23)8-9-22-15-4-2-3-5-17(15)26-12-19(22)24/h2-7,10H,8-9,11-12H2,1H3,(H,21,23)
InChIKeyKPXYSWDVKDCUSX-UHFFFAOYSA-N
MW419.28 g/mol
LogP2.89
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 3240552) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID3240552
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H19BrN2O4/c1-25-16-7-6-14(20)10-13(16)11-21-18(23)8-9-22-15-4-2-3-5-17(15)26-12-19(22)24/h2-7,10H,8-9,11-12H2,1H3,(H,21,23)
InChIKeyKPXYSWDVKDCUSX-UHFFFAOYSA-N
XLogP2.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 3240552) is N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is COc1ccc(Br)cc1CNC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is KPXYSWDVKDCUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-25-16-7-6-14(20)10-13(16)11-21-18(23)8-9-22-15-4-2-3-5-17(15)26-12-19(22)24/h2-7,10H,8-9,11-12H2,1H3,(H,21,23).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 419.28 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 3240552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).