3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C25H28N4O — CID 50858309

IUPAC3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
SMILESCC1CC(C)(C)N(C)c2ccc(/C=N/NC(=O)c3cccc(-n4cccc4)c3)cc21
InChIInChI=1S/C25H28N4O/c1-18-16-25(2,3)28(4)23-11-10-19(14-22(18)23)17-26-27-24(30)20-8-7-9-21(15-20)29-12-5-6-13-29/h5-15,17-18H,16H2,1-4H3,(H,27,30)/b26-17+
InChIKeyWEQFZYMKHWFNNC-YZSQISJMSA-N
MW400.53 g/mol
LogP4.96
Rot. Bonds4

About 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50858309) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
PubChem CID50858309
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
SMILESCC1CC(C)(C)N(C)c2ccc(/C=N/NC(=O)c3cccc(-n4cccc4)c3)cc21
InChIInChI=1S/C25H28N4O/c1-18-16-25(2,3)28(4)23-11-10-19(14-22(18)23)17-26-27-24(30)20-8-7-9-21(15-20)29-12-5-6-13-29/h5-15,17-18H,16H2,1-4H3,(H,27,30)/b26-17+
InChIKeyWEQFZYMKHWFNNC-YZSQISJMSA-N
XLogP4.96
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide with MolForge

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Related Compounds

3-fluoro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885482
3-nitro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885510
N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 133170197
4-methyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858351
4-fluoro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885492
4-chloro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885631
4-chloro-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170286
3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858239
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885591
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridine-2-carboxamide
CID 99885543
3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170363
1-phenyl-3-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 133170319

Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 50858309) is 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is CC1CC(C)(C)N(C)c2ccc(/C=N/NC(=O)c3cccc(-n4cccc4)c3)cc21.
What is the InChIKey of 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is WEQFZYMKHWFNNC-YZSQISJMSA-N. The full InChI is InChI=1S/C25H28N4O/c1-18-16-25(2,3)28(4)23-11-10-19(14-22(18)23)17-26-27-24(30)20-8-7-9-21(15-20)29-12-5-6-13-29/h5-15,17-18H,16H2,1-4H3,(H,27,30)/b26-17+.
What are the key properties of 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 400.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-yl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50858309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).