5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide

C19H19BrN2O4 — CID 4177540

IUPAC5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H19BrN2O4/c1-4-9-26-16-8-6-14(20)11-15(16)19(23)22-21-12-13-5-7-17(24-2)18(10-13)25-3/h4-8,10-12H,1,9H2,2-3H3,(H,22,23)
InChIKeySOXVESFHZKRSRM-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.80
Rot. Bonds8

About 5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide

5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide (PubChem CID 4177540) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
PubChem CID4177540
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H19BrN2O4/c1-4-9-26-16-8-6-14(20)11-15(16)19(23)22-21-12-13-5-7-17(24-2)18(10-13)25-3/h4-8,10-12H,1,9H2,2-3H3,(H,22,23)
InChIKeySOXVESFHZKRSRM-UHFFFAOYSA-N
XLogP3.80
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-bromo-2-methoxy-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6275932
5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 3656361
[4-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3425347
5-bromo-N-[(3-chlorophenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 5061666
5-bromo-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136843544
[4-[(E)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6872836
[4-[(Z)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 5430839
ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126217235
5-bromo-2-ethoxy-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 71960212
2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 3247960
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide?
The IUPAC name of 5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide (CID 4177540) is 5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide?
The canonical SMILES for 5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide is C=CCOc1ccc(Br)cc1C(=O)NN=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide?
The InChIKey is SOXVESFHZKRSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-4-9-26-16-8-6-14(20)11-15(16)19(23)22-21-12-13-5-7-17(24-2)18(10-13)25-3/h4-8,10-12H,1,9H2,2-3H3,(H,22,23).
What are the key properties of 5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide?
5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide has a molecular weight of 419.28 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide is sourced from PubChem (CID 4177540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).