N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C17H20BrN3O4 — CID 8989312

IUPACN'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESC=CCOc1ccc(Br)cc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C17H20BrN3O4/c1-2-7-25-15-6-5-13(18)9-12(15)10-20-21-17(23)16(22)19-11-14-4-3-8-24-14/h2,5-6,9-10,14H,1,3-4,7-8,11H2,(H,19,22)(H,21,23)/b20-10-/t14-/m1/s1
InChIKeyROJRBAWUAABVTP-IPZKOZABSA-N
MW410.27 g/mol
LogP1.76
Rot. Bonds7

About N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 8989312) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID8989312
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC NameN'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESC=CCOc1ccc(Br)cc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C17H20BrN3O4/c1-2-7-25-15-6-5-13(18)9-12(15)10-20-21-17(23)16(22)19-11-14-4-3-8-24-14/h2,5-6,9-10,14H,1,3-4,7-8,11H2,(H,19,22)(H,21,23)/b20-10-/t14-/m1/s1
InChIKeyROJRBAWUAABVTP-IPZKOZABSA-N
XLogP1.76
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271705
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271160
N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126163243
N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126264885
N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8988993
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
N'-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 40976909
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897659
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126256191
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 135682773
N'-[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8988871
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126269021

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 8989312) is N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is C=CCOc1ccc(Br)cc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is ROJRBAWUAABVTP-IPZKOZABSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-2-7-25-15-6-5-13(18)9-12(15)10-20-21-17(23)16(22)19-11-14-4-3-8-24-14/h2,5-6,9-10,14H,1,3-4,7-8,11H2,(H,19,22)(H,21,23)/b20-10-/t14-/m1/s1.
What are the key properties of N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 410.27 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 8989312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).