methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H27N3O3 — CID 133143901

IUPACmethyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(/C=N/NC(=O)Cc2ccc(C)cc2C)c1C
InChIInChI=1S/C25H27N3O3/c1-16-10-11-20(17(2)12-16)14-24(29)27-26-15-21-13-18(3)28(19(21)4)23-9-7-6-8-22(23)25(30)31-5/h6-13,15H,14H2,1-5H3,(H,27,29)/b26-15+
InChIKeyCRAMHFJUDJZHAJ-CVKSISIWSA-N
MW417.51 g/mol
LogP4.19
Rot. Bonds6

About methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 133143901) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID133143901
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(/C=N/NC(=O)Cc2ccc(C)cc2C)c1C
InChIInChI=1S/C25H27N3O3/c1-16-10-11-20(17(2)12-16)14-24(29)27-26-15-21-13-18(3)28(19(21)4)23-9-7-6-8-22(23)25(30)31-5/h6-13,15H,14H2,1-5H3,(H,27,29)/b26-15+
InChIKeyCRAMHFJUDJZHAJ-CVKSISIWSA-N
XLogP4.19
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
2-(2,4-dimethylphenyl)-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 133143900
N-[(Z)-[2,5-dimethyl-1-(4-methyl-2-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92658010
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143889
2-(2,4-dimethylphenyl)-N-[(Z)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92657787
propan-2-yl 4-[3-[(Z)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 92657803
methyl 2-[2,5-dimethyl-3-[(Z)-[[2-oxo-2-(2-phenylethylamino)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 133240937
2-(2,4-dimethylphenyl)-N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 133170939
ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 17245370
N-[(E)-benzylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143773
N-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 3128310
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]benzoate
CID 100583620

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 133143901) is methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc(/C=N/NC(=O)Cc2ccc(C)cc2C)c1C.
What is the InChIKey of methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is CRAMHFJUDJZHAJ-CVKSISIWSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16-10-11-20(17(2)12-16)14-24(29)27-26-15-21-13-18(3)28(19(21)4)23-9-7-6-8-22(23)25(30)31-5/h6-13,15H,14H2,1-5H3,(H,27,29)/b26-15+.
What are the key properties of methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 417.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-[[2-(2,4-dimethylphenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 133143901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).