methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate

C19H19BrN2O5 — CID 54110696

IUPACmethyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(C(=O)OC)c1ccccc1CON=C(C)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O5/c1-13(14-8-10-16(20)11-9-14)21-27-12-15-6-4-5-7-17(15)22(18(23)25-2)19(24)26-3/h4-11H,12H2,1-3H3
InChIKeyNGWNMJUJRFOZLQ-UHFFFAOYSA-N
MW435.27 g/mol
LogP4.73
Rot. Bonds5

About methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate

methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate (PubChem CID 54110696) has the molecular formula C19H19BrN2O5 and a molecular weight of 435.27 g/mol. Its IUPAC name is methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate
PubChem CID54110696
Molecular FormulaC19H19BrN2O5
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Namemethyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate
SMILESCOC(=O)N(C(=O)OC)c1ccccc1CON=C(C)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O5/c1-13(14-8-10-16(20)11-9-14)21-27-12-15-6-4-5-7-17(15)22(18(23)25-2)19(24)26-3/h4-11H,12H2,1-3H3
InChIKeyNGWNMJUJRFOZLQ-UHFFFAOYSA-N
XLogP4.73
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[[(E)-1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-ethylcarbamate
CID 20667514
methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667648
methyl N-methoxy-N-[2-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
CID 20667655
methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate
CID 20667507
methyl N-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
CID 54149185
(E)-1-(4-bromophenyl)-N-phenylmethoxyethanimine
CID 71724198
methyl N-methyl-N-[2-methyl-6-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
CID 20667670
CID 20667532
CID 20667532
methyl N-ethyl-N-[2-[(3-oxobutan-2-ylideneamino)oxymethyl]phenyl]carbamate
CID 72640017
1-(4-bromophenyl)-N-[[1-(4-bromophenyl)ethylideneamino]oxymethoxy]ethanimine
CID 2826848
methyl N-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667537
methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate
CID 57427966

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate?
The IUPAC name of methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate (CID 54110696) is methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate.
What is the SMILES notation for methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate?
The canonical SMILES for methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate is COC(=O)N(C(=O)OC)c1ccccc1CON=C(C)c1ccc(Br)cc1.
What is the InChIKey of methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate?
The InChIKey is NGWNMJUJRFOZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5/c1-13(14-8-10-16(20)11-9-14)21-27-12-15-6-4-5-7-17(15)22(18(23)25-2)19(24)26-3/h4-11H,12H2,1-3H3.
What are the key properties of methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate?
methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate has a molecular weight of 435.27 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate is sourced from PubChem (CID 54110696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).