N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide

C23H28N4O3 — CID 133170583

IUPACN-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide
SMILESCCN1c2cc(C)c(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2C(C)CC1(C)C
InChIInChI=1S/C23H28N4O3/c1-6-26-21-10-15(2)18(12-20(21)16(3)13-23(26,4)5)14-24-25-22(28)17-8-7-9-19(11-17)27(29)30/h7-12,14,16H,6,13H2,1-5H3,(H,25,28)/b24-14+
InChIKeyXNDVLHLFGBXTMP-ZVHZXABRSA-N
MW408.50 g/mol
LogP4.78
Rot. Bonds5

About N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide

N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 133170583) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide
PubChem CID133170583
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide
SMILESCCN1c2cc(C)c(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2C(C)CC1(C)C
InChIInChI=1S/C23H28N4O3/c1-6-26-21-10-15(2)18(12-20(21)16(3)13-23(26,4)5)14-24-25-22(28)17-8-7-9-19(11-17)27(29)30/h7-12,14,16H,6,13H2,1-5H3,(H,25,28)/b24-14+
InChIKeyXNDVLHLFGBXTMP-ZVHZXABRSA-N
XLogP4.78
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 50860670
N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]naphthalene-2-carboxamide
CID 124649278
N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide
CID 50862900
N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50860573
N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-hydroxybenzamide
CID 124649236
1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine
CID 50860923
N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline
CID 124649276
3-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50862678
N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]furan-2-carboxamide
CID 50860496
N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]thiophene-2-carboxamide
CID 133170605
N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
CID 133170565
N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]pyridine-2-carboxamide
CID 133170587

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide (CID 133170583) is N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide is CCN1c2cc(C)c(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2C(C)CC1(C)C.
What is the InChIKey of N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is XNDVLHLFGBXTMP-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-6-26-21-10-15(2)18(12-20(21)16(3)13-23(26,4)5)14-24-25-22(28)17-8-7-9-19(11-17)27(29)30/h7-12,14,16H,6,13H2,1-5H3,(H,25,28)/b24-14+.
What are the key properties of N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 408.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 133170583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).