N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide

C20H17BrN2O3 — CID 5210988

IUPACN'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide
SMILESCc1cc(OCC(=O)NNC(=O)c2cccc3ccccc23)ccc1Br
InChIInChI=1S/C20H17BrN2O3/c1-13-11-15(9-10-18(13)21)26-12-19(24)22-23-20(25)17-8-4-6-14-5-2-3-7-16(14)17/h2-11H,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyVATVIJNHXYVVHZ-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.75
Rot. Bonds4

About N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide

N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide (PubChem CID 5210988) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide
PubChem CID5210988
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC NameN'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide
SMILESCc1cc(OCC(=O)NNC(=O)c2cccc3ccccc23)ccc1Br
InChIInChI=1S/C20H17BrN2O3/c1-13-11-15(9-10-18(13)21)26-12-19(24)22-23-20(25)17-8-4-6-14-5-2-3-7-16(14)17/h2-11H,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyVATVIJNHXYVVHZ-UHFFFAOYSA-N
XLogP3.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 3397636
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-prop-2-enoxybenzohydrazide
CID 4929141
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(2-ethoxyethoxy)benzohydrazide
CID 17122878
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-3-methoxybenzohydrazide
CID 3117674
5-bromo-N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-ethoxybenzohydrazide
CID 17353060
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950518
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 3376998
3-bromo-4-methyl-N'-(2-naphthalen-2-yloxyacetyl)benzohydrazide
CID 4509301
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502708
N'-[2-(4-methoxyphenoxy)acetyl]-2-methylbenzohydrazide
CID 732287
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-4-prop-2-enoxybenzohydrazide
CID 4925933
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484475

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide?
The IUPAC name of N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide (CID 5210988) is N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide.
What is the SMILES notation for N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide?
The canonical SMILES for N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide is Cc1cc(OCC(=O)NNC(=O)c2cccc3ccccc23)ccc1Br.
What is the InChIKey of N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide?
The InChIKey is VATVIJNHXYVVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-13-11-15(9-10-18(13)21)26-12-19(24)22-23-20(25)17-8-4-6-14-5-2-3-7-16(14)17/h2-11H,12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide?
N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide has a molecular weight of 413.27 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide is sourced from PubChem (CID 5210988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).