5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide

C24H26BrN3O2 — CID 133170414

IUPAC5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCN1c2ccc(/C=N\NC(=O)c3cc4cc(Br)ccc4o3)cc2C(C)CC1(C)C
InChIInChI=1S/C24H26BrN3O2/c1-5-28-20-8-6-16(10-19(20)15(2)13-24(28,3)4)14-26-27-23(29)22-12-17-11-18(25)7-9-21(17)30-22/h6-12,14-15H,5,13H2,1-4H3,(H,27,29)/b26-14-
InChIKeyICSIGGDDAKLXFG-WGARJPEWSA-N
MW468.40 g/mol
LogP6.07
Rot. Bonds4

About 5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 133170414) has the molecular formula C24H26BrN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID133170414
Molecular FormulaC24H26BrN3O2
Molecular Weight468.40 g/mol
Exact Mass467.12
IUPAC Name5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCN1c2ccc(/C=N\NC(=O)c3cc4cc(Br)ccc4o3)cc2C(C)CC1(C)C
InChIInChI=1S/C24H26BrN3O2/c1-5-28-20-8-6-16(10-19(20)15(2)13-24(28,3)4)14-26-27-23(29)22-12-17-11-18(25)7-9-21(17)30-22/h6-12,14-15H,5,13H2,1-4H3,(H,27,29)/b26-14-
InChIKeyICSIGGDDAKLXFG-WGARJPEWSA-N
XLogP6.07
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 56.07
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-[(E)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 99885870
5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50860776
5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 133170399
3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170363
N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 133170340
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50860149
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
CID 133170391
2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50860101
2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 50860375
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 50860277
N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-methoxybenzamide
CID 124648920
N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124648953

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 133170414) is 5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is CCN1c2ccc(/C=N\NC(=O)c3cc4cc(Br)ccc4o3)cc2C(C)CC1(C)C.
What is the InChIKey of 5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is ICSIGGDDAKLXFG-WGARJPEWSA-N. The full InChI is InChI=1S/C24H26BrN3O2/c1-5-28-20-8-6-16(10-19(20)15(2)13-24(28,3)4)14-26-27-23(29)22-12-17-11-18(25)7-9-21(17)30-22/h6-12,14-15H,5,13H2,1-4H3,(H,27,29)/b26-14-.
What are the key properties of 5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 468.40 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 133170414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).