1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone

C22H22N2O — CID 780818

IUPAC1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C22H22N2O/c1-15-5-11-22(12-6-15)24-16(2)13-20(17(24)3)14-23-21-9-7-19(8-10-21)18(4)25/h5-14H,1-4H3/b23-14+
InChIKeyYXZYTBXYZJFHED-OEAKJJBVSA-N
MW330.43 g/mol
LogP5.36
Rot. Bonds4

About 1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone

1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone (PubChem CID 780818) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone
PubChem CID780818
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C22H22N2O/c1-15-5-11-22(12-6-15)24-16(2)13-20(17(24)3)14-23-21-9-7-19(8-10-21)18(4)25/h5-14H,1-4H3/b23-14+
InChIKeyYXZYTBXYZJFHED-OEAKJJBVSA-N
XLogP5.36
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]methanimine
CID 2321774
4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenol
CID 1275213
4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
CID 94845447
3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 6979232
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
[4-[3-[[4-(diethylamino)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate
CID 1109626
N-(4-tert-butylphenyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanimine
CID 3123643
2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate
CID 54715391
1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-ethylphenyl)methanimine
CID 94845458
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154
1-[2-hydroxy-5-methyl-3-[(4-methylphenyl)iminomethyl]phenyl]ethanone
CID 136760126
2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbaldehyde;methanamine
CID 145362966

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone?
The IUPAC name of 1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone (CID 780818) is 1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone is CC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of 1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone?
The InChIKey is YXZYTBXYZJFHED-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H22N2O/c1-15-5-11-22(12-6-15)24-16(2)13-20(17(24)3)14-23-21-9-7-19(8-10-21)18(4)25/h5-14H,1-4H3/b23-14+.
What are the key properties of 1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone?
1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone has a molecular weight of 330.43 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone is sourced from PubChem (CID 780818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).