4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide

C19H20BrN3O3 — CID 9071121

IUPAC4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(N)cc2)cc1OCC
InChIInChI=1S/C19H20BrN3O3/c1-3-9-26-18-16(20)10-13(11-17(18)25-4-2)12-22-23-19(24)14-5-7-15(21)8-6-14/h3,5-8,10-12H,1,4,9,21H2,2H3,(H,23,24)/b22-12-
InChIKeyMLLZISQZEIWDCK-UUYOSTAYSA-N
MW418.29 g/mol
LogP3.76
Rot. Bonds8

About 4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide

4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide (PubChem CID 9071121) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
PubChem CID9071121
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(N)cc2)cc1OCC
InChIInChI=1S/C19H20BrN3O3/c1-3-9-26-18-16(20)10-13(11-17(18)25-4-2)12-22-23-19(24)14-5-7-15(21)8-6-14/h3,5-8,10-12H,1,4,9,21H2,2H3,(H,23,24)/b22-12-
InChIKeyMLLZISQZEIWDCK-UUYOSTAYSA-N
XLogP3.76
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126317475
4-amino-N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 2663510
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 6909100
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148844
4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135852604
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
4-bromo-N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 126013966
N-[(E)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126331175
N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909101
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide (CID 9071121) is 4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide is C=CCOc1c(Br)cc(/C=N\NC(=O)c2ccc(N)cc2)cc1OCC.
What is the InChIKey of 4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
The InChIKey is MLLZISQZEIWDCK-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-3-9-26-18-16(20)10-13(11-17(18)25-4-2)12-22-23-19(24)14-5-7-15(21)8-6-14/h3,5-8,10-12H,1,4,9,21H2,2H3,(H,23,24)/b22-12-.
What are the key properties of 4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide?
4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide has a molecular weight of 418.29 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 9071121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).