ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C22H27N3O4 — CID 126384361

IUPACethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)CNC3CCCCC3)o2)c1
InChIInChI=1S/C22H27N3O4/c1-2-28-22(27)17-8-6-7-16(13-17)20-12-11-19(29-20)14-24-25-21(26)15-23-18-9-4-3-5-10-18/h6-8,11-14,18,23H,2-5,9-10,15H2,1H3,(H,25,26)/b24-14-
InChIKeyZLMDCAZBSDYVNS-OYKKKHCWSA-N
MW397.48 g/mol
LogP3.50
Rot. Bonds8

About ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126384361) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126384361
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)CNC3CCCCC3)o2)c1
InChIInChI=1S/C22H27N3O4/c1-2-28-22(27)17-8-6-7-16(13-17)20-12-11-19(29-20)14-24-25-21(26)15-23-18-9-4-3-5-10-18/h6-8,11-14,18,23H,2-5,9-10,15H2,1H3,(H,25,26)/b24-14-
InChIKeyZLMDCAZBSDYVNS-OYKKKHCWSA-N
XLogP3.50
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94846269
2-(cyclohexylamino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 126386756
ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126150014
ethyl 3-[5-[[(2-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3598740
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 19060019
2-(cyclohexylamino)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126385571
ethyl 4-[5-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3275052
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
2-(cyclohexylamino)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126381205
ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98828365
ethyl 4-[5-[(Z)-[[2-(3-methoxyphenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6287015
ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126184157

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126384361) is ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)CNC3CCCCC3)o2)c1.
What is the InChIKey of ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is ZLMDCAZBSDYVNS-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-28-22(27)17-8-6-7-16(13-17)20-12-11-19(29-20)14-24-25-21(26)15-23-18-9-4-3-5-10-18/h6-8,11-14,18,23H,2-5,9-10,15H2,1H3,(H,25,26)/b24-14-.
What are the key properties of ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 397.48 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126384361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).