N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide

C18H19BrN2O5 — CID 4509539

IUPACN'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2ccc(C)c(Br)c2)cc(OC)c1OC
InChIInChI=1S/C18H19BrN2O5/c1-10-5-6-11(7-13(10)19)17(22)20-21-18(23)12-8-14(24-2)16(26-4)15(9-12)25-3/h5-9H,1-4H3,(H,20,22)(H,21,23)
InChIKeyLJCTWHULUHWRPF-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.86
Rot. Bonds5

About N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide

N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide (PubChem CID 4509539) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide
PubChem CID4509539
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC NameN'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2ccc(C)c(Br)c2)cc(OC)c1OC
InChIInChI=1S/C18H19BrN2O5/c1-10-5-6-11(7-13(10)19)17(22)20-21-18(23)12-8-14(24-2)16(26-4)15(9-12)25-3/h5-9H,1-4H3,(H,20,22)(H,21,23)
InChIKeyLJCTWHULUHWRPF-UHFFFAOYSA-N
XLogP2.86
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
3-bromo-N'-(4-methoxybenzoyl)-4-methylbenzohydrazide
CID 4509106
N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide
CID 17339516
N'-[2-(3,4-dimethylphenyl)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 4808541
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
3,4,5-trimethoxy-N'-[1-(4-methylphenyl)ethenyl]benzohydrazide
CID 2352026
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
N'-(3-iodobenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 2715629
3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]benzamide
CID 43056910
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
3-bromo-4-methyl-N'-(2-methylbenzoyl)benzohydrazide
CID 920964

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide?
The IUPAC name of N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide (CID 4509539) is N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide.
What is the SMILES notation for N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide?
The canonical SMILES for N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)c2ccc(C)c(Br)c2)cc(OC)c1OC.
What is the InChIKey of N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide?
The InChIKey is LJCTWHULUHWRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-10-5-6-11(7-13(10)19)17(22)20-21-18(23)12-8-14(24-2)16(26-4)15(9-12)25-3/h5-9H,1-4H3,(H,20,22)(H,21,23).
What are the key properties of N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide?
N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide has a molecular weight of 423.26 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide is sourced from PubChem (CID 4509539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).