methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate

C20H17BrN2O3 — CID 58657346

IUPACmethyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate
SMILESCOOC(=O)c1ccccc1-c1ccc(CNc2ncccc2Br)cc1
InChIInChI=1S/C20H17BrN2O3/c1-25-26-20(24)17-6-3-2-5-16(17)15-10-8-14(9-11-15)13-23-19-18(21)7-4-12-22-19/h2-12H,13H2,1H3,(H,22,23)
InChIKeyQYRGKFCJPLYPGD-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.84
Rot. Bonds6

About methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate

methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate (PubChem CID 58657346) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate.

Molecular Properties

Compound Namemethyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate
PubChem CID58657346
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Namemethyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate
SMILESCOOC(=O)c1ccccc1-c1ccc(CNc2ncccc2Br)cc1
InChIInChI=1S/C20H17BrN2O3/c1-25-26-20(24)17-6-3-2-5-16(17)15-10-8-14(9-11-15)13-23-19-18(21)7-4-12-22-19/h2-12H,13H2,1H3,(H,22,23)
InChIKeyQYRGKFCJPLYPGD-UHFFFAOYSA-N
XLogP4.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate
CID 58657334
methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 10456579
N-benzyl-3-bromopyridin-2-amine
CID 11708714
2-[(4-ethylphenyl)methylamino]pyridine-3-carboxylic acid
CID 106900004
2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 28527658
2-(benzylamino)-N-(2-bromophenyl)pyridine-3-carboxamide
CID 23632780
3-bromo-N-[(6-methyl-3-pyridinyl)methyl]pyridin-2-amine
CID 62995375
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
methyl 4-[[(3-methyl-2-pyridinyl)amino]methyl]benzoate
CID 83316546
2-[(3-bromo-2-pyridinyl)amino]ethanol
CID 61374645
2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide
CID 10026678
2-[(3-bromo-2-pyridinyl)amino]-N,N-dimethylacetamide
CID 61375232

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate?
The IUPAC name of methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate (CID 58657346) is methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate.
What is the SMILES notation for methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate?
The canonical SMILES for methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate is COOC(=O)c1ccccc1-c1ccc(CNc2ncccc2Br)cc1.
What is the InChIKey of methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate?
The InChIKey is QYRGKFCJPLYPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-25-26-20(24)17-6-3-2-5-16(17)15-10-8-14(9-11-15)13-23-19-18(21)7-4-12-22-19/h2-12H,13H2,1H3,(H,22,23).
What are the key properties of methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate?
methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate has a molecular weight of 413.27 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate is sourced from PubChem (CID 58657346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).