2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one

C28H35BrN4O8+2 — CID 19017658

IUPAC2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one
SMILESCOc1ccc2c(c1)OC(CCN1CCCCC1=O)[N+]2=O.COc1ccc2c(c1)OC(CCNC(=O)C(C)Br)[N+]2=O
InChIInChI=1S/C15H19N2O4.C13H15BrN2O4/c1-20-11-5-6-12-13(10-11)21-15(17(12)19)7-9-16-8-3-2-4-14(16)18;1-8(14)13(17)15-6-5-12-16(18)10-4-3-9(19-2)7-11(10)20-12/h5-6,10,15H,2-4,7-9H2,1H3;3-4,7-8,12H,5-6H2,1-2H3/q+1;/p+1
InChIKeyBEYPJUHZPQXSHW-UHFFFAOYSA-O
MW635.51 g/mol
LogP4.34
Rot. Bonds9

About 2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one

2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one (PubChem CID 19017658) has the molecular formula C28H35BrN4O8+2 and a molecular weight of 635.51 g/mol. Its IUPAC name is 2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one
PubChem CID19017658
Molecular FormulaC28H35BrN4O8+2
Molecular Weight635.51 g/mol
Exact Mass634.16
IUPAC Name2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one
SMILESCOc1ccc2c(c1)OC(CCN1CCCCC1=O)[N+]2=O.COc1ccc2c(c1)OC(CCNC(=O)C(C)Br)[N+]2=O
InChIInChI=1S/C15H19N2O4.C13H15BrN2O4/c1-20-11-5-6-12-13(10-11)21-15(17(12)19)7-9-16-8-3-2-4-14(16)18;1-8(14)13(17)15-6-5-12-16(18)10-4-3-9(19-2)7-11(10)20-12/h5-6,10,15H,2-4,7-9H2,1H3;3-4,7-8,12H,5-6H2,1-2H3/q+1;/p+1
InChIKeyBEYPJUHZPQXSHW-UHFFFAOYSA-O
XLogP4.34
TPSA126.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one?
The IUPAC name of 2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one (CID 19017658) is 2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one.
What is the SMILES notation for 2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one?
The canonical SMILES for 2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one is COc1ccc2c(c1)OC(CCN1CCCCC1=O)[N+]2=O.COc1ccc2c(c1)OC(CCNC(=O)C(C)Br)[N+]2=O.
What is the InChIKey of 2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one?
The InChIKey is BEYPJUHZPQXSHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N2O4.C13H15BrN2O4/c1-20-11-5-6-12-13(10-11)21-15(17(12)19)7-9-16-8-3-2-4-14(16)18;1-8(14)13(17)15-6-5-12-16(18)10-4-3-9(19-2)7-11(10)20-12/h5-6,10,15H,2-4,7-9H2,1H3;3-4,7-8,12H,5-6H2,1-2H3/q+1;/p+1.
What are the key properties of 2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one?
2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one has a molecular weight of 635.51 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 19017658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).