methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate

C20H18N2O3 — CID 58657334

IUPACmethyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate
SMILESCOOC(=O)c1ccccc1-c1ccc(CNc2ccccn2)cc1
InChIInChI=1S/C20H18N2O3/c1-24-25-20(23)18-7-3-2-6-17(18)16-11-9-15(10-12-16)14-22-19-8-4-5-13-21-19/h2-13H,14H2,1H3,(H,21,22)
InChIKeyYMXCPQAPYLYVCY-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.08
Rot. Bonds6

About methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate

methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate (PubChem CID 58657334) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate.

Molecular Properties

Compound Namemethyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate
PubChem CID58657334
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate
SMILESCOOC(=O)c1ccccc1-c1ccc(CNc2ccccn2)cc1
InChIInChI=1S/C20H18N2O3/c1-24-25-20(23)18-7-3-2-6-17(18)16-11-9-15(10-12-16)14-22-19-8-4-5-13-21-19/h2-13H,14H2,1H3,(H,21,22)
InChIKeyYMXCPQAPYLYVCY-UHFFFAOYSA-N
XLogP4.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.08
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-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate
CID 58657346
N-[(4-tert-butylphenyl)methyl]pyridin-2-amine
CID 2228895
2-[6-[(pyridin-2-ylamino)methyl]-3-pyridinyl]benzoic acid
CID 155983217
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 10456579
N-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine
CID 47280586
tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
CID 66813812
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
methyl 2-(pyridin-2-ylamino)acetate;hydrochloride
CID 18418885
N-[(2-ethylphenyl)methyl]pyridin-2-amine
CID 64695521
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
CID 141275398

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate?
The IUPAC name of methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate (CID 58657334) is methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate.
What is the SMILES notation for methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate?
The canonical SMILES for methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate is COOC(=O)c1ccccc1-c1ccc(CNc2ccccn2)cc1.
What is the InChIKey of methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate?
The InChIKey is YMXCPQAPYLYVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-24-25-20(23)18-7-3-2-6-17(18)16-11-9-15(10-12-16)14-22-19-8-4-5-13-21-19/h2-13H,14H2,1H3,(H,21,22).
What are the key properties of methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate?
methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate has a molecular weight of 334.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(pyridin-2-ylamino)methyl]phenyl]benzenecarboperoxoate is sourced from PubChem (CID 58657334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).