3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide

C21H25BrN2O4 — CID 17339504

IUPAC3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
SMILESCc1ccccc1OCC(=O)NNC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C21H25BrN2O4/c1-14(2)10-11-27-19-9-8-16(12-17(19)22)21(26)24-23-20(25)13-28-18-7-5-4-6-15(18)3/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyXSQCFUGKMIRBGD-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.02
Rot. Bonds8

About 3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide

3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide (PubChem CID 17339504) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
PubChem CID17339504
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Name3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
SMILESCc1ccccc1OCC(=O)NNC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C21H25BrN2O4/c1-14(2)10-11-27-19-9-8-16(12-17(19)22)21(26)24-23-20(25)13-28-18-7-5-4-6-15(18)3/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyXSQCFUGKMIRBGD-UHFFFAOYSA-N
XLogP4.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 4981813
3-bromo-N'-[2-(2,3-dimethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17351938
3-bromo-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 17339553
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide
CID 17339516
3-bromo-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 7719967
3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide
CID 17339571
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796
3-bromo-N'-[2-(2-phenylphenoxy)acetyl]-4-propoxybenzohydrazide
CID 17342831
3-bromo-N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17351871
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
CID 17339373
3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide
CID 17342893

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide (CID 17339504) is 3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide is Cc1ccccc1OCC(=O)NNC(=O)c1ccc(OCCC(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide?
The InChIKey is XSQCFUGKMIRBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-14(2)10-11-27-19-9-8-16(12-17(19)22)21(26)24-23-20(25)13-28-18-7-5-4-6-15(18)3/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide?
3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide has a molecular weight of 449.35 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide is sourced from PubChem (CID 17339504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).