5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide

C23H24BrN3O2 — CID 99885870

IUPAC5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESC[C@H]1CC(C)(C)N(C)c2ccc(/C=N/NC(=O)c3cc4cc(Br)ccc4o3)cc21
InChIInChI=1S/C23H24BrN3O2/c1-14-12-23(2,3)27(4)19-7-5-15(9-18(14)19)13-25-26-22(28)21-11-16-10-17(24)6-8-20(16)29-21/h5-11,13-14H,12H2,1-4H3,(H,26,28)/b25-13+/t14-/m0/s1
InChIKeyMIQRYHIRPVGYQB-XHCMJAMOSA-N
MW454.37 g/mol
LogP5.68
Rot. Bonds3

About 5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 99885870) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID99885870
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Name5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESC[C@H]1CC(C)(C)N(C)c2ccc(/C=N/NC(=O)c3cc4cc(Br)ccc4o3)cc21
InChIInChI=1S/C23H24BrN3O2/c1-14-12-23(2,3)27(4)19-7-5-15(9-18(14)19)13-25-26-22(28)21-11-16-10-17(24)6-8-20(16)29-21/h5-11,13-14H,12H2,1-4H3,(H,26,28)/b25-13+/t14-/m0/s1
InChIKeyMIQRYHIRPVGYQB-XHCMJAMOSA-N
XLogP5.68
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.68
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'}

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Related Compounds

5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 133170414
N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 133170340
5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50860776
7-methoxy-5-nitro-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50858257
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
5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 133170399
N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 133170558
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
N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 133170197
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridine-2-carboxamide
CID 99885543

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 99885870) is 5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide is C[C@H]1CC(C)(C)N(C)c2ccc(/C=N/NC(=O)c3cc4cc(Br)ccc4o3)cc21.
What is the InChIKey of 5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is MIQRYHIRPVGYQB-XHCMJAMOSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-14-12-23(2,3)27(4)19-7-5-15(9-18(14)19)13-25-26-22(28)21-11-16-10-17(24)6-8-20(16)29-21/h5-11,13-14H,12H2,1-4H3,(H,26,28)/b25-13+/t14-/m0/s1.
What are the key properties of 5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 454.37 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 99885870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).