4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline

C22H26N4O2 — CID 133170881

IUPAC4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline
SMILESCC1=CC(C)(C)N(C(C)C)c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C22H26N4O2/c1-15(2)25-21-11-6-17(12-20(21)16(3)13-22(25,4)5)14-23-24-18-7-9-19(10-8-18)26(27)28/h6-15,24H,1-5H3/b23-14+
InChIKeyGDXCYETVDNQCLW-OEAKJJBVSA-N
MW378.48 g/mol
LogP5.45
Rot. Bonds5

About 4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline

4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline (PubChem CID 133170881) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline.

Molecular Properties

Compound Name4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline
PubChem CID133170881
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline
SMILESCC1=CC(C)(C)N(C(C)C)c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C22H26N4O2/c1-15(2)25-21-11-6-17(12-20(21)16(3)13-22(25,4)5)14-23-24-18-7-9-19(10-8-18)26(27)28/h6-15,24H,1-5H3/b23-14+
InChIKeyGDXCYETVDNQCLW-OEAKJJBVSA-N
XLogP5.45
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.45
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)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline
CID 50864772
2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline
CID 133170133
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(Z)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide
CID 50866226
N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline
CID 43834592
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-[(Z)-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-nitropyridin-2-amine
CID 50866223
(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126019714
2-(2,4-dichlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]acetamide
CID 133169976
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
N-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydroxylamine
CID 50864201

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline?
The IUPAC name of 4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline (CID 133170881) is 4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline.
What is the SMILES notation for 4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline?
The canonical SMILES for 4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline is CC1=CC(C)(C)N(C(C)C)c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc21.
What is the InChIKey of 4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline?
The InChIKey is GDXCYETVDNQCLW-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15(2)25-21-11-6-17(12-20(21)16(3)13-22(25,4)5)14-23-24-18-7-9-19(10-8-18)26(27)28/h6-15,24H,1-5H3/b23-14+.
What are the key properties of 4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline?
4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline has a molecular weight of 378.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline is sourced from PubChem (CID 133170881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).