3-bromo-4-(3-phenylpropoxy)benzohydrazide

C16H17BrN2O2 — CID 54793160

IUPAC3-bromo-4-(3-phenylpropoxy)benzohydrazide
SMILESNNC(=O)c1ccc(OCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrN2O2/c17-14-11-13(16(20)19-18)8-9-15(14)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,18H2,(H,19,20)
InChIKeyYLYBXXBWGADXSD-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.06
Rot. Bonds6

About 3-bromo-4-(3-phenylpropoxy)benzohydrazide

3-bromo-4-(3-phenylpropoxy)benzohydrazide (PubChem CID 54793160) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-bromo-4-(3-phenylpropoxy)benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-(3-phenylpropoxy)benzohydrazide
PubChem CID54793160
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name3-bromo-4-(3-phenylpropoxy)benzohydrazide
SMILESNNC(=O)c1ccc(OCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrN2O2/c17-14-11-13(16(20)19-18)8-9-15(14)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,18H2,(H,19,20)
InChIKeyYLYBXXBWGADXSD-UHFFFAOYSA-N
XLogP3.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170
3-bromo-N-[6-[[3-bromo-4-(2-phenylethoxy)benzoyl]amino]hexyl]-4-(2-phenylethoxy)benzamide
CID 17073272
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide
CID 17131493
3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131491
3-bromo-N-[3-(phenylcarbamoyl)phenyl]-4-(2-phenylethoxy)benzamide
CID 54781131
[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
CID 63051637
3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 4934519
N-(3-acetamidophenyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17189867
3-bromo-N-naphthalen-1-yl-4-(2-phenylethoxy)benzamide
CID 17072631
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024
3-bromo-4-(3-phenylpropoxy)benzenesulfonamide
CID 43342283

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-phenylpropoxy)benzohydrazide?
The IUPAC name of 3-bromo-4-(3-phenylpropoxy)benzohydrazide (CID 54793160) is 3-bromo-4-(3-phenylpropoxy)benzohydrazide.
What is the SMILES notation for 3-bromo-4-(3-phenylpropoxy)benzohydrazide?
The canonical SMILES for 3-bromo-4-(3-phenylpropoxy)benzohydrazide is NNC(=O)c1ccc(OCCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-phenylpropoxy)benzohydrazide?
The InChIKey is YLYBXXBWGADXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-14-11-13(16(20)19-18)8-9-15(14)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,18H2,(H,19,20).
What are the key properties of 3-bromo-4-(3-phenylpropoxy)benzohydrazide?
3-bromo-4-(3-phenylpropoxy)benzohydrazide has a molecular weight of 349.23 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-phenylpropoxy)benzohydrazide is sourced from PubChem (CID 54793160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).