N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline

C21H26N4O2 — CID 133170348

IUPACN-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
SMILESCCN1c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc2C(C)CC1(C)C
InChIInChI=1S/C21H26N4O2/c1-5-24-20-11-6-16(12-19(20)15(2)13-21(24,3)4)14-22-23-17-7-9-18(10-8-17)25(26)27/h6-12,14-15,23H,5,13H2,1-4H3/b22-14+
InChIKeyDKCYNXNBPBRJNN-HYARGMPZSA-N
MW366.47 g/mol
LogP5.15
Rot. Bonds5

About N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline

N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline (PubChem CID 133170348) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
PubChem CID133170348
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
SMILESCCN1c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc2C(C)CC1(C)C
InChIInChI=1S/C21H26N4O2/c1-5-24-20-11-6-16(12-19(20)15(2)13-21(24,3)4)14-22-23-17-7-9-18(10-8-17)25(26)27/h6-12,14-15,23H,5,13H2,1-4H3/b22-14+
InChIKeyDKCYNXNBPBRJNN-HYARGMPZSA-N
XLogP5.15
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.15
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-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
CID 133170349
N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline
CID 124649276
N-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]hydroxylamine
CID 124832377
N-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]aniline
CID 75560608
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 50860407
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50860149
4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid
CID 50858355
N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
CID 133170565
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
CID 133203433
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
CID 133170391
N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124648953
2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133170304

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline (CID 133170348) is N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline is CCN1c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc2C(C)CC1(C)C.
What is the InChIKey of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline?
The InChIKey is DKCYNXNBPBRJNN-HYARGMPZSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-5-24-20-11-6-16(12-19(20)15(2)13-21(24,3)4)14-22-23-17-7-9-18(10-8-17)25(26)27/h6-12,14-15,23H,5,13H2,1-4H3/b22-14+.
What are the key properties of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline?
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline has a molecular weight of 366.47 g/mol, XLogP of 5.15, 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-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 133170348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).