N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline

C20H21ClN4O2 — CID 50864772

IUPACN-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C20H21ClN4O2/c1-13-11-20(2,3)24(4)19-10-18(21)14(9-17(13)19)12-22-23-15-5-7-16(8-6-15)25(26)27/h5-12,23H,1-4H3/b22-12-
InChIKeyCMNYDCSCXBVYCX-UUYOSTAYSA-N
MW384.87 g/mol
LogP5.33
Rot. Bonds4

About N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline

N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline (PubChem CID 50864772) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline
PubChem CID50864772
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC NameN-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C20H21ClN4O2/c1-13-11-20(2,3)24(4)19-10-18(21)14(9-17(13)19)12-22-23-15-5-7-16(8-6-15)25(26)27/h5-12,23H,1-4H3/b22-12-
InChIKeyCMNYDCSCXBVYCX-UUYOSTAYSA-N
XLogP5.33
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.33
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

4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid
CID 50864865
N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-nitrobenzamide
CID 50866862
N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]aniline
CID 50868938
N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]aniline
CID 50864633
1-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-N-(2,3-dichlorophenyl)methanimine
CID 50865494
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
CID 133203433
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 50864991
4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline
CID 133170881
1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-nitrophenyl)methanimine
CID 50867269
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-methoxybenzamide
CID 133170243
N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]naphthalene-1-carboxamide
CID 50864943
1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 50865470

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline (CID 50864772) is N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc21.
What is the InChIKey of N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline?
The InChIKey is CMNYDCSCXBVYCX-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-13-11-20(2,3)24(4)19-10-18(21)14(9-17(13)19)12-22-23-15-5-7-16(8-6-15)25(26)27/h5-12,23H,1-4H3/b22-12-.
What are the key properties of N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline?
N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline has a molecular weight of 384.87 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 50864772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).