benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate

C19H20BrN3O5 — CID 135909216

IUPACbenzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
SMILESCOc1cc(/C=N\NC(=O)CN(C)C(=O)OCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C19H20BrN3O5/c1-23(19(26)28-12-13-6-4-3-5-7-13)11-17(24)22-21-10-14-8-15(20)18(25)16(9-14)27-2/h3-10,25H,11-12H2,1-2H3,(H,22,24)/b21-10-
InChIKeyZWEAZHVLKODCFF-FBHDLOMBSA-N
MW450.29 g/mol
LogP2.88
Rot. Bonds7

About benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate

benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 135909216) has the molecular formula C19H20BrN3O5 and a molecular weight of 450.29 g/mol. Its IUPAC name is benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
PubChem CID135909216
Molecular FormulaC19H20BrN3O5
Molecular Weight450.29 g/mol
Exact Mass449.06
IUPAC Namebenzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
SMILESCOc1cc(/C=N\NC(=O)CN(C)C(=O)OCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C19H20BrN3O5/c1-23(19(26)28-12-13-6-4-3-5-7-13)11-17(24)22-21-10-14-8-15(20)18(25)16(9-14)27-2/h3-10,25H,11-12H2,1-2H3,(H,22,24)/b21-10-
InChIKeyZWEAZHVLKODCFF-FBHDLOMBSA-N
XLogP2.88
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
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

benzyl N-[2-[2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
CID 123497886
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide
CID 136899957
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 137025073
benzyl N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136986984
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135614407
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 1368568
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 137162383

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate (CID 135909216) is benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate is COc1cc(/C=N\NC(=O)CN(C)C(=O)OCc2ccccc2)cc(Br)c1O.
What is the InChIKey of benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is ZWEAZHVLKODCFF-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H20BrN3O5/c1-23(19(26)28-12-13-6-4-3-5-7-13)11-17(24)22-21-10-14-8-15(20)18(25)16(9-14)27-2/h3-10,25H,11-12H2,1-2H3,(H,22,24)/b21-10-.
What are the key properties of benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 450.29 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 135909216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).