1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide

C28H34Br2N4O6 — CID 4927256

IUPAC1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
SMILESCCc1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(CC)cc3Br)CC2)c(Br)c1
InChIInChI=1S/C28H34Br2N4O6/c1-3-17-5-11-23(21(29)13-17)39-15-25(35)31-33-27(37)19-7-9-20(10-8-19)28(38)34-32-26(36)16-40-24-12-6-18(4-2)14-22(24)30/h5-6,11-14,19-20H,3-4,7-10,15-16H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
InChIKeyLRWJFBKYRDXYSP-UHFFFAOYSA-N
MW682.41 g/mol
LogP3.90
Rot. Bonds10

About 1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide

1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide (PubChem CID 4927256) has the molecular formula C28H34Br2N4O6 and a molecular weight of 682.41 g/mol. Its IUPAC name is 1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide.

Molecular Properties

Compound Name1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
PubChem CID4927256
Molecular FormulaC28H34Br2N4O6
Molecular Weight682.41 g/mol
Exact Mass680.08
IUPAC Name1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
SMILESCCc1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(CC)cc3Br)CC2)c(Br)c1
InChIInChI=1S/C28H34Br2N4O6/c1-3-17-5-11-23(21(29)13-17)39-15-25(35)31-33-27(37)19-7-9-20(10-8-19)28(38)34-32-26(36)16-40-24-12-6-18(4-2)14-22(24)30/h5-6,11-14,19-20H,3-4,7-10,15-16H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
InChIKeyLRWJFBKYRDXYSP-UHFFFAOYSA-N
XLogP3.90
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.41
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 965908
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-chlorobenzohydrazide
CID 4629077
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 3343767
2-(2-bromo-4-ethylphenoxy)-N'-[2-(2,6-dimethylphenoxy)acetyl]acetohydrazide
CID 4504195
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide
CID 54786938
2-(2-bromo-4-ethylphenoxy)-N-tert-butylacetamide
CID 833491
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-4-fluorobenzohydrazide
CID 4629070
1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 54793766
2-(2-bromo-4-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4504413
2-(2-bromo-4-ethylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 99972159
methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate
CID 17175455

Frequently Asked Questions

What is the IUPAC name of 1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide?
The IUPAC name of 1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide (CID 4927256) is 1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide.
What is the SMILES notation for 1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide?
The canonical SMILES for 1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide is CCc1ccc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(CC)cc3Br)CC2)c(Br)c1.
What is the InChIKey of 1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide?
The InChIKey is LRWJFBKYRDXYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Br2N4O6/c1-3-17-5-11-23(21(29)13-17)39-15-25(35)31-33-27(37)19-7-9-20(10-8-19)28(38)34-32-26(36)16-40-24-12-6-18(4-2)14-22(24)30/h5-6,11-14,19-20H,3-4,7-10,15-16H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38).
What are the key properties of 1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide?
1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide has a molecular weight of 682.41 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide is sourced from PubChem (CID 4927256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).