N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide

C22H20BrN3O4 — CID 126029696

IUPACN-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
SMILESC=CCOc1c(Br)cc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC
InChIInChI=1S/C22H20BrN3O4/c1-3-10-29-22-17(23)11-15(12-19(22)28-2)13-25-26-20(27)14-30-18-8-4-6-16-7-5-9-24-21(16)18/h3-9,11-13H,1,10,14H2,2H3,(H,26,27)/b25-13+
InChIKeyDQIYQTHBMAXRFO-DHRITJCHSA-N
MW470.32 g/mol
LogP4.10
Rot. Bonds9

About N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide

N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide (PubChem CID 126029696) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
PubChem CID126029696
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
SMILESC=CCOc1c(Br)cc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC
InChIInChI=1S/C22H20BrN3O4/c1-3-10-29-22-17(23)11-15(12-19(22)28-2)13-25-26-20(27)14-30-18-8-4-6-16-7-5-9-24-21(16)18/h3-9,11-13H,1,10,14H2,2H3,(H,26,27)/b25-13+
InChIKeyDQIYQTHBMAXRFO-DHRITJCHSA-N
XLogP4.10
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126029459
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126022963
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 137063536
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 6898634
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126025405
N-[(E)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126029705
N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126031075
(2R)-2-[2-methoxy-4-[(Z)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 41271108
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061565
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126030921
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
N-[(E)-(2,4-dimethoxy-3-methylphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126023468

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide (CID 126029696) is N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide is C=CCOc1c(Br)cc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide?
The InChIKey is DQIYQTHBMAXRFO-DHRITJCHSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-3-10-29-22-17(23)11-15(12-19(22)28-2)13-25-26-20(27)14-30-18-8-4-6-16-7-5-9-24-21(16)18/h3-9,11-13H,1,10,14H2,2H3,(H,26,27)/b25-13+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide?
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide has a molecular weight of 470.32 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide is sourced from PubChem (CID 126029696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).