methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate

C21H20N2O2 — CID 50857807

IUPACmethyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2)c(C)c1
InChIInChI=1S/C21H20N2O2/c1-15-11-18(21(24)25-3)9-10-20(15)22-13-17-12-16(2)23(14-17)19-7-5-4-6-8-19/h4-14H,1-3H3/b22-13+
InChIKeyWWKBHDNDNUKDJT-LPYMAVHISA-N
MW332.40 g/mol
LogP4.63
Rot. Bonds4

About methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate

methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate (PubChem CID 50857807) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
PubChem CID50857807
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Namemethyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2)c(C)c1
InChIInChI=1S/C21H20N2O2/c1-15-11-18(21(24)25-3)9-10-20(15)22-13-17-12-16(2)23(14-17)19-7-5-4-6-8-19/h4-14H,1-3H3/b22-13+
InChIKeyWWKBHDNDNUKDJT-LPYMAVHISA-N
XLogP4.63
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid
CID 50857736
4-[2-[(4-methoxycarbonyl-2-methylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126261923
methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate
CID 3955104
methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate
CID 137100154
methyl 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-methylbenzoate
CID 126107267
methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate
CID 135430209
methyl 4-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoate
CID 50866348
N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]aniline
CID 50857555
1-(5-methyl-1-phenylpyrrol-3-yl)-N-(4-propan-2-ylphenyl)methanimine
CID 50857725
N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine
CID 50857501
methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
methyl 3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylbenzoate
CID 126107817

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate (CID 50857807) is methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccccc3)c2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate?
The InChIKey is WWKBHDNDNUKDJT-LPYMAVHISA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15-11-18(21(24)25-3)9-10-20(15)22-13-17-12-16(2)23(14-17)19-7-5-4-6-8-19/h4-14H,1-3H3/b22-13+.
What are the key properties of methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate?
methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate has a molecular weight of 332.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate is sourced from PubChem (CID 50857807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).