4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

C19H19BrN4O5 — CID 137007116

IUPAC4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)CNC(C)=O)cc2)cc(Br)c1O
InChIInChI=1S/C19H19BrN4O5/c1-11(25)21-10-17(26)23-14-5-3-13(4-6-14)19(28)24-22-9-12-7-15(20)18(27)16(8-12)29-2/h3-9,27H,10H2,1-2H3,(H,21,25)(H,23,26)(H,24,28)/b22-9+
InChIKeyMMHIJTPHVTUWQY-LSFURLLWSA-N
MW463.29 g/mol
LogP2.00
Rot. Bonds7

About 4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide

4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (PubChem CID 137007116) has the molecular formula C19H19BrN4O5 and a molecular weight of 463.29 g/mol. Its IUPAC name is 4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
PubChem CID137007116
Molecular FormulaC19H19BrN4O5
Molecular Weight463.29 g/mol
Exact Mass462.05
IUPAC Name4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)CNC(C)=O)cc2)cc(Br)c1O
InChIInChI=1S/C19H19BrN4O5/c1-11(25)21-10-17(26)23-14-5-3-13(4-6-14)19(28)24-22-9-12-7-15(20)18(27)16(8-12)29-2/h3-9,27H,10H2,1-2H3,(H,21,25)(H,23,26)(H,24,28)/b22-9+
InChIKeyMMHIJTPHVTUWQY-LSFURLLWSA-N
XLogP2.00
TPSA129.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-methoxybenzamide
CID 136919937
4-acetamido-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3909955
3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 4309293
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504
4-acetamido-N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]benzamide
CID 3873499
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3268350
2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3247785

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide (CID 137007116) is 4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(NC(=O)CNC(C)=O)cc2)cc(Br)c1O.
What is the InChIKey of 4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is MMHIJTPHVTUWQY-LSFURLLWSA-N. The full InChI is InChI=1S/C19H19BrN4O5/c1-11(25)21-10-17(26)23-14-5-3-13(4-6-14)19(28)24-22-9-12-7-15(20)18(27)16(8-12)29-2/h3-9,27H,10H2,1-2H3,(H,21,25)(H,23,26)(H,24,28)/b22-9+.
What are the key properties of 4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide?
4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 463.29 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamidoacetyl)amino]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137007116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).