ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate

C13H17BrN2O3 — CID 9076112

IUPACethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
SMILESCCCOc1ccc(Br)cc1/C=N\NC(=O)OCC
InChIInChI=1S/C13H17BrN2O3/c1-3-7-19-12-6-5-11(14)8-10(12)9-15-16-13(17)18-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)/b15-9-
InChIKeyDXQZPQLNHVBMEL-DHDCSXOGSA-N
MW329.19 g/mol
LogP3.32
Rot. Bonds6

About ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate

ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate (PubChem CID 9076112) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
PubChem CID9076112
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nameethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate
SMILESCCCOc1ccc(Br)cc1/C=N\NC(=O)OCC
InChIInChI=1S/C13H17BrN2O3/c1-3-7-19-12-6-5-11(14)8-10(12)9-15-16-13(17)18-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)/b15-9-
InChIKeyDXQZPQLNHVBMEL-DHDCSXOGSA-N
XLogP3.32
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
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'}

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Related Compounds

N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 51391605
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812
N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8988871
N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8988874
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-2,4-dihydroxybenzamide
CID 51061150
N'-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061179
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3508807

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate (CID 9076112) is ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate is CCCOc1ccc(Br)cc1/C=N\NC(=O)OCC.
What is the InChIKey of ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate?
The InChIKey is DXQZPQLNHVBMEL-DHDCSXOGSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-7-19-12-6-5-11(14)8-10(12)9-15-16-13(17)18-4-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)/b15-9-.
What are the key properties of ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate?
ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate has a molecular weight of 329.19 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 9076112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).