N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide

C19H19BrN4O6 — CID 135910898

IUPACN'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide
SMILESCOc1cc(/C=N\NC(=O)CCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C19H19BrN4O6/c1-11-3-4-14(15(7-11)24(28)29)22-17(25)5-6-18(26)23-21-10-12-8-13(20)19(27)16(9-12)30-2/h3-4,7-10,27H,5-6H2,1-2H3,(H,22,25)(H,23,26)/b21-10-
InChIKeyHTWDYDCRGXJUNU-FBHDLOMBSA-N
MW479.29 g/mol
LogP3.25
Rot. Bonds8

About N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide

N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide (PubChem CID 135910898) has the molecular formula C19H19BrN4O6 and a molecular weight of 479.29 g/mol. Its IUPAC name is N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide
PubChem CID135910898
Molecular FormulaC19H19BrN4O6
Molecular Weight479.29 g/mol
Exact Mass478.05
IUPAC NameN'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide
SMILESCOc1cc(/C=N\NC(=O)CCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C19H19BrN4O6/c1-11-3-4-14(15(7-11)24(28)29)22-17(25)5-6-18(26)23-21-10-12-8-13(20)19(27)16(9-12)30-2/h3-4,7-10,27H,5-6H2,1-2H3,(H,22,25)(H,23,26)/b21-10-
InChIKeyHTWDYDCRGXJUNU-FBHDLOMBSA-N
XLogP3.25
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3266884
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 135613448
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
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-(4-methylphenyl)propanediamide
CID 135607037
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136755616
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135515696
2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3247785
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]octanamide
CID 135717310
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide
CID 4163229
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]undecanamide
CID 135684513

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide?
The IUPAC name of N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide (CID 135910898) is N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide.
What is the SMILES notation for N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide?
The canonical SMILES for N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide is COc1cc(/C=N\NC(=O)CCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide?
The InChIKey is HTWDYDCRGXJUNU-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H19BrN4O6/c1-11-3-4-14(15(7-11)24(28)29)22-17(25)5-6-18(26)23-21-10-12-8-13(20)19(27)16(9-12)30-2/h3-4,7-10,27H,5-6H2,1-2H3,(H,22,25)(H,23,26)/b21-10-.
What are the key properties of N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide?
N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide has a molecular weight of 479.29 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methyl-2-nitrophenyl)butanediamide is sourced from PubChem (CID 135910898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).