N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide

C18H24BrN3O4 — CID 4925438

IUPACN-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
SMILESCc1cc(OCC(=O)NNC(=O)CNC(=O)C2CCCCC2)ccc1Br
InChIInChI=1S/C18H24BrN3O4/c1-12-9-14(7-8-15(12)19)26-11-17(24)22-21-16(23)10-20-18(25)13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,20,25)(H,21,23)(H,22,24)
InChIKeyVLBLAMMQBXEZKZ-UHFFFAOYSA-N
MW426.31 g/mol
LogP1.98
Rot. Bonds6

About N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide

N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 4925438) has the molecular formula C18H24BrN3O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
PubChem CID4925438
Molecular FormulaC18H24BrN3O4
Molecular Weight426.31 g/mol
Exact Mass425.10
IUPAC NameN-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
SMILESCc1cc(OCC(=O)NNC(=O)CNC(=O)C2CCCCC2)ccc1Br
InChIInChI=1S/C18H24BrN3O4/c1-12-9-14(7-8-15(12)19)26-11-17(24)22-21-16(23)10-20-18(25)13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,20,25)(H,21,23)(H,22,24)
InChIKeyVLBLAMMQBXEZKZ-UHFFFAOYSA-N
XLogP1.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
CID 113449053
2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
CID 104752208
2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4512010
N-[2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925440
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 3376998
2-(4-bromo-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 845232
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502708
N-[2-(4-amino-3-methylphenoxy)ethyl]cyclohexanecarboxamide
CID 39375555
tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate
CID 17385948
2-(4-bromo-3-methylphenoxy)-N-(oxan-4-yl)acetamide
CID 81301243
2-(4-bromo-3-methylphenoxy)-N-butan-2-ylacetamide
CID 2949556

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide (CID 4925438) is N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide is Cc1cc(OCC(=O)NNC(=O)CNC(=O)C2CCCCC2)ccc1Br.
What is the InChIKey of N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is VLBLAMMQBXEZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O4/c1-12-9-14(7-8-15(12)19)26-11-17(24)22-21-16(23)10-20-18(25)13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,20,25)(H,21,23)(H,22,24).
What are the key properties of N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide?
N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 426.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 4925438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).