4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide

C28H31FN4O — CID 50867527

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
SMILESCCN1c2cc(F)c(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C28H31FN4O/c1-7-32-26-15-25(29)22(14-24(26)18(2)16-28(32,5)6)17-30-31-27(34)21-10-12-23(13-11-21)33-19(3)8-9-20(33)4/h8-17H,7H2,1-6H3,(H,31,34)/b30-17-
InChIKeyOIAGOZUDJNKELO-LQNQUEJISA-N
MW458.58 g/mol
LogP6.02
Rot. Bonds5

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50867527) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
PubChem CID50867527
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide
SMILESCCN1c2cc(F)c(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C28H31FN4O/c1-7-32-26-15-25(29)22(14-24(26)18(2)16-28(32,5)6)17-30-31-27(34)21-10-12-23(13-11-21)33-19(3)8-9-20(33)4/h8-17H,7H2,1-6H3,(H,31,34)/b30-17-
InChIKeyOIAGOZUDJNKELO-LQNQUEJISA-N
XLogP6.02
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide
CID 50866734
N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]pyridine-4-carboxamide
CID 50867469
N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50869212
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea
CID 50867343
3,5-dibromo-N-[(Z)-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50869480
N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide
CID 50866862
4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50867552
1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-phenylthiourea
CID 50867465
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471
N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 50867457
N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 50867546
3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
CID 50867555

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide (CID 50867527) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide is CCN1c2cc(F)c(/C=N\NC(=O)c3ccc(-n4c(C)ccc4C)cc3)cc2C(C)=CC1(C)C.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is OIAGOZUDJNKELO-LQNQUEJISA-N. The full InChI is InChI=1S/C28H31FN4O/c1-7-32-26-15-25(29)22(14-24(26)18(2)16-28(32,5)6)17-30-31-27(34)21-10-12-23(13-11-21)33-19(3)8-9-20(33)4/h8-17H,7H2,1-6H3,(H,31,34)/b30-17-.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 458.58 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50867527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).