methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate

C20H19BrN2O3 — CID 20667507

IUPACmethyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(Br)c1
InChIInChI=1S/C20H19BrN2O3/c1-4-12-23(20(24)25-3)19-11-6-5-8-17(19)14-26-22-15(2)16-9-7-10-18(21)13-16/h1,5-11,13H,12,14H2,2-3H3/b22-15+
InChIKeyFDZDBOUBUJMBHY-PXLXIMEGSA-N
MW415.29 g/mol
LogP4.60
Rot. Bonds6

About methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate

methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate (PubChem CID 20667507) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate
PubChem CID20667507
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Namemethyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(Br)c1
InChIInChI=1S/C20H19BrN2O3/c1-4-12-23(20(24)25-3)19-11-6-5-8-17(19)14-26-22-15(2)16-9-7-10-18(21)13-16/h1,5-11,13H,12,14H2,2-3H3/b22-15+
InChIKeyFDZDBOUBUJMBHY-PXLXIMEGSA-N
XLogP4.60
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate
CID 54110696
methyl N-ethyl-N-[2-[(3-oxobutan-2-ylideneamino)oxymethyl]phenyl]carbamate
CID 72640017
methyl N-methoxy-N-[2-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
CID 20667655
methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate
CID 20667584
methyl N-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbamate
CID 54149185
methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate
CID 57427966
methyl N-methyl-N-[2-methyl-6-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
CID 20667670
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
CID 16748153
CID 20667532
CID 20667532

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate?
The IUPAC name of methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate (CID 20667507) is methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(Br)c1.
What is the InChIKey of methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate?
The InChIKey is FDZDBOUBUJMBHY-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-4-12-23(20(24)25-3)19-11-6-5-8-17(19)14-26-22-15(2)16-9-7-10-18(21)13-16/h1,5-11,13H,12,14H2,2-3H3/b22-15+.
What are the key properties of methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate?
methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate has a molecular weight of 415.29 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 20667507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).