N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide

C21H24BrN3O7 — CID 135420105

IUPACN-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N/N=C/c2c(C)c(Br)c(O)c(C)c2O)cc(OC)c1OC
InChIInChI=1S/C21H24BrN3O7/c1-10-13(18(27)11(2)19(28)17(10)22)8-24-25-16(26)9-23-21(29)12-6-14(30-3)20(32-5)15(7-12)31-4/h6-8,27-28H,9H2,1-5H3,(H,23,29)(H,25,26)/b24-8+
InChIKeyFFKPCEMWMOTQDE-KTZMUZOWSA-N
MW510.34 g/mol
LogP2.38
Rot. Bonds8

About N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide

N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 135420105) has the molecular formula C21H24BrN3O7 and a molecular weight of 510.34 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
PubChem CID135420105
Molecular FormulaC21H24BrN3O7
Molecular Weight510.34 g/mol
Exact Mass509.08
IUPAC NameN-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N/N=C/c2c(C)c(Br)c(O)c(C)c2O)cc(OC)c1OC
InChIInChI=1S/C21H24BrN3O7/c1-10-13(18(27)11(2)19(28)17(10)22)8-24-25-16(26)9-23-21(29)12-6-14(30-3)20(32-5)15(7-12)31-4/h6-8,27-28H,9H2,1-5H3,(H,23,29)(H,25,26)/b24-8+
InChIKeyFFKPCEMWMOTQDE-KTZMUZOWSA-N
XLogP2.38
TPSA138.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.34
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 136909100
3,4,5-trimethoxy-N-[2-oxo-2-[2-[[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]ethyl]benzamide
CID 3342821
N-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 135648147
2-bromo-N-[2-[2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3379679
3,4,5-trimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135648148
3,5-dimethoxy-N-[2-oxo-2-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 4692929
3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6083724
N-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 4023781
3,4,5-trimethoxy-N-[2-oxo-2-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3274051
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3748834

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 135420105) is N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(=O)N/N=C/c2c(C)c(Br)c(O)c(C)c2O)cc(OC)c1OC.
What is the InChIKey of N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is FFKPCEMWMOTQDE-KTZMUZOWSA-N. The full InChI is InChI=1S/C21H24BrN3O7/c1-10-13(18(27)11(2)19(28)17(10)22)8-24-25-16(26)9-23-21(29)12-6-14(30-3)20(32-5)15(7-12)31-4/h6-8,27-28H,9H2,1-5H3,(H,23,29)(H,25,26)/b24-8+.
What are the key properties of N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 510.34 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 135420105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).