methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate

C20H28N2O3 — CID 6103585

IUPACmethyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate
SMILESCCCCCCC1/C(=N\NC(=O)c2ccccc2)CCC1C(=O)OC
InChIInChI=1S/C20H28N2O3/c1-3-4-5-9-12-16-17(20(24)25-2)13-14-18(16)21-22-19(23)15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3,(H,22,23)/b21-18-
InChIKeyBATQKXRPAFSNEO-UZYVYHOESA-N
MW344.45 g/mol
LogP3.94
Rot. Bonds8

About methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate

methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate (PubChem CID 6103585) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate
PubChem CID6103585
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Namemethyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate
SMILESCCCCCCC1/C(=N\NC(=O)c2ccccc2)CCC1C(=O)OC
InChIInChI=1S/C20H28N2O3/c1-3-4-5-9-12-16-17(20(24)25-2)13-14-18(16)21-22-19(23)15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3,(H,22,23)/b21-18-
InChIKeyBATQKXRPAFSNEO-UZYVYHOESA-N
XLogP3.94
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 348622
4-tert-butyl-N'-cyclopentylidenebenzohydrazide
CID 966675
Ethyl 2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanoate
CID 2836660
N'-(2-ethylcyclopentylidene)-2-methylbenzohydrazide
CID 9659183
N'-[1-(3,3-dimethylbicyclo[2.2.1]hept-5-en-2-yl)ethylidene]benzohydrazide
CID 11834516
Methyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 778234
(S)-2-(4-hydroxyphthalazin-1-yl)propanoic acid
CID 658971
Ethyl (benzoylhydrazono)(phenyl)acetate
CID 5655331
ethyl (3Z)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 6054754
N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7419814
2-(4-Oxo-3,4-dihydrophthalazin-1-yl)propanoic acid
CID 2836659
9-(2-Benzoylhydrazono)bicyclo[3.3.1]nonane-3-carboxylate
CID 4108871

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate?
The IUPAC name of methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate (CID 6103585) is methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate is CCCCCCC1/C(=N\NC(=O)c2ccccc2)CCC1C(=O)OC.
What is the InChIKey of methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate?
The InChIKey is BATQKXRPAFSNEO-UZYVYHOESA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-4-5-9-12-16-17(20(24)25-2)13-14-18(16)21-22-19(23)15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3,(H,22,23)/b21-18-.
What are the key properties of methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate?
methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate is sourced from PubChem (CID 6103585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).