3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide

C22H23N3O2 — CID 137045218

IUPAC3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc(C)c1O
InChIInChI=1S/C22H23N3O2/c1-14-10-18(11-15(2)21(14)26)13-23-24-22(27)19-6-5-7-20(12-19)25-16(3)8-9-17(25)4/h5-13,26H,1-4H3,(H,24,27)/b23-13-
InChIKeyLKWKKTCCMVLVCQ-QRVIBDJDSA-N
MW361.45 g/mol
LogP4.18
Rot. Bonds4

About 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide

3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide (PubChem CID 137045218) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
PubChem CID137045218
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc(C)c1O
InChIInChI=1S/C22H23N3O2/c1-14-10-18(11-15(2)21(14)26)13-23-24-22(27)19-6-5-7-20(12-19)25-16(3)8-9-17(25)4/h5-13,26H,1-4H3,(H,24,27)/b23-13-
InChIKeyLKWKKTCCMVLVCQ-QRVIBDJDSA-N
XLogP4.18
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136961293
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50857574
3-fluoro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4031826
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126115211
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50853902
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]benzamide
CID 126002547
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 137076615
4-(2,5-dimethylpyrrol-1-yl)-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 4054579
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
4-chloro-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 137021928
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 126017775

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide (CID 137045218) is 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc(C)c1O.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide?
The InChIKey is LKWKKTCCMVLVCQ-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14-10-18(11-15(2)21(14)26)13-23-24-22(27)19-6-5-7-20(12-19)25-16(3)8-9-17(25)4/h5-13,26H,1-4H3,(H,24,27)/b23-13-.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide?
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide has a molecular weight of 361.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137045218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).