N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide

C18H22BrN3O4 — CID 20843208

IUPACN-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
SMILESC#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1OCC
InChIInChI=1S/C18H22BrN3O4/c1-3-7-26-18-15(19)10-14(11-16(18)25-4-2)12-20-21-17(23)13-22-5-8-24-9-6-22/h1,10-12H,4-9,13H2,2H3,(H,21,23)/b20-12-
InChIKeyGCVJWKDLOOBZOI-NDENLUEZSA-N
MW424.30 g/mol
LogP1.64
Rot. Bonds8

About N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide

N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide (PubChem CID 20843208) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
PubChem CID20843208
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC NameN-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
SMILESC#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1OCC
InChIInChI=1S/C18H22BrN3O4/c1-3-7-26-18-15(19)10-14(11-16(18)25-4-2)12-20-21-17(23)13-22-5-8-24-9-6-22/h1,10-12H,4-9,13H2,2H3,(H,21,23)/b20-12-
InChIKeyGCVJWKDLOOBZOI-NDENLUEZSA-N
XLogP1.64
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide (CID 20843208) is N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide is C#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1OCC.
What is the InChIKey of N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide?
The InChIKey is GCVJWKDLOOBZOI-NDENLUEZSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c1-3-7-26-18-15(19)10-14(11-16(18)25-4-2)12-20-21-17(23)13-22-5-8-24-9-6-22/h1,10-12H,4-9,13H2,2H3,(H,21,23)/b20-12-.
What are the key properties of N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide?
N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide has a molecular weight of 424.30 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 20843208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).