4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide

C16H16BrN3O3 — CID 135852604

IUPAC4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(N)cc2)cc(Br)c1O
InChIInChI=1S/C16H16BrN3O3/c1-2-23-14-8-10(7-13(17)15(14)21)9-19-20-16(22)11-3-5-12(18)6-4-11/h3-9,21H,2,18H2,1H3,(H,20,22)/b19-9+
InChIKeyMMLVRFLFYJJWLV-DJKKODMXSA-N
MW378.23 g/mol
LogP2.90
Rot. Bonds5

About 4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide

4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 135852604) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
PubChem CID135852604
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(N)cc2)cc(Br)c1O
InChIInChI=1S/C16H16BrN3O3/c1-2-23-14-8-10(7-13(17)15(14)21)9-19-20-16(22)11-3-5-12(18)6-4-11/h3-9,21H,2,18H2,1H3,(H,20,22)/b19-9+
InChIKeyMMLVRFLFYJJWLV-DJKKODMXSA-N
XLogP2.90
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703
4-amino-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136789352
4-amino-N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 9071121
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 6909100
4-amino-N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 2663510
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 137160405
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135420141
5-bromo-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 3288788
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide (CID 135852604) is 4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccc(N)cc2)cc(Br)c1O.
What is the InChIKey of 4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is MMLVRFLFYJJWLV-DJKKODMXSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-2-23-14-8-10(7-13(17)15(14)21)9-19-20-16(22)11-3-5-12(18)6-4-11/h3-9,21H,2,18H2,1H3,(H,20,22)/b19-9+.
What are the key properties of 4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide?
4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 378.23 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135852604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).