methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate

C20H21N5O3 — CID 134915238

IUPACmethyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
SMILESCOC(=O)C(=N\N=C(/C)c1ccccc1)/C(C)=N/NC(=O)Nc1ccccc1
InChIInChI=1S/C20H21N5O3/c1-14(16-10-6-4-7-11-16)22-24-18(19(26)28-3)15(2)23-25-20(27)21-17-12-8-5-9-13-17/h4-13H,1-3H3,(H2,21,25,27)/b22-14+,23-15+,24-18-
InChIKeyFFOHUSSAHPROEU-UJRCCHDCSA-N
MW379.42 g/mol
LogP3.22
Rot. Bonds6

About methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate

methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate (PubChem CID 134915238) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate.

Molecular Properties

Compound Namemethyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
PubChem CID134915238
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namemethyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
SMILESCOC(=O)C(=N\N=C(/C)c1ccccc1)/C(C)=N/NC(=O)Nc1ccccc1
InChIInChI=1S/C20H21N5O3/c1-14(16-10-6-4-7-11-16)22-24-18(19(26)28-3)15(2)23-25-20(27)21-17-12-8-5-9-13-17/h4-13H,1-3H3,(H2,21,25,27)/b22-14+,23-15+,24-18-
InChIKeyFFOHUSSAHPROEU-UJRCCHDCSA-N
XLogP3.22
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

1-phenyl-3-[(Z)-1-phenylethylideneamino]urea
CID 5407235
ethyl (2Z,3E)-3-(carbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
CID 134915436
1-phenyl-3-[(E)-1-(4-phenylphenyl)ethylideneamino]urea
CID 5375904
1-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3-phenylurea
CID 9241529
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
1-(butan-2-ylideneamino)-3-phenylurea
CID 904424
1-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-3-phenylurea
CID 9242121
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 74390808
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-phenylurea
CID 135643114
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 123506865
1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-phenylurea
CID 24707277
1,2,3-tris(1-phenylethylideneamino)guanidine
CID 5226187

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate?
The IUPAC name of methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate (CID 134915238) is methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate.
What is the SMILES notation for methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate?
The canonical SMILES for methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate is COC(=O)C(=N\N=C(/C)c1ccccc1)/C(C)=N/NC(=O)Nc1ccccc1.
What is the InChIKey of methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate?
The InChIKey is FFOHUSSAHPROEU-UJRCCHDCSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14(16-10-6-4-7-11-16)22-24-18(19(26)28-3)15(2)23-25-20(27)21-17-12-8-5-9-13-17/h4-13H,1-3H3,(H2,21,25,27)/b22-14+,23-15+,24-18-.
What are the key properties of methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate?
methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate has a molecular weight of 379.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate is sourced from PubChem (CID 134915238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).