methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate

C25H26N4O4 — CID 133240937

IUPACmethyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(/C=N\NC(=O)C(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C25H26N4O4/c1-17-15-20(18(2)29(17)22-12-8-7-11-21(22)25(32)33-3)16-27-28-24(31)23(30)26-14-13-19-9-5-4-6-10-19/h4-12,15-16H,13-14H2,1-3H3,(H,26,30)(H,28,31)/b27-16-
InChIKeyFGFYFAHNGIKFQP-YUMHPJSZSA-N
MW446.51 g/mol
LogP2.69
Rot. Bonds7

About methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate

methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 133240937) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID133240937
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Namemethyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(/C=N\NC(=O)C(=O)NCCc2ccccc2)c1C
InChIInChI=1S/C25H26N4O4/c1-17-15-20(18(2)29(17)22-12-8-7-11-21(22)25(32)33-3)16-27-28-24(31)23(30)26-14-13-19-9-5-4-6-10-19/h4-12,15-16H,13-14H2,1-3H3,(H,26,30)(H,28,31)/b27-16-
InChIKeyFGFYFAHNGIKFQP-YUMHPJSZSA-N
XLogP2.69
TPSA101.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

4-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 133240938
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 94836638
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 133143901
ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 17245370
N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 6040057
N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
CID 94836720
N'-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837316
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 94836710
N-(2-phenylethyl)-N'-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]oxamide
CID 133240925
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 94833409
N'-[(2-fluorophenyl)methylideneamino]-N-(2-phenylethyl)oxamide
CID 2248791

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate (CID 133240937) is methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc(/C=N\NC(=O)C(=O)NCCc2ccccc2)c1C.
What is the InChIKey of methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is FGFYFAHNGIKFQP-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17-15-20(18(2)29(17)22-12-8-7-11-21(22)25(32)33-3)16-27-28-24(31)23(30)26-14-13-19-9-5-4-6-10-19/h4-12,15-16H,13-14H2,1-3H3,(H,26,30)(H,28,31)/b27-16-.
What are the key properties of methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 446.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 133240937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).