3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide

C22H23Cl2N3O — CID 133170003

IUPAC3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
SMILESCC1=CC(C)(C)N(C)c2cc(C)c(/C=N/NC(=O)c3ccc(Cl)c(Cl)c3)cc21
InChIInChI=1S/C22H23Cl2N3O/c1-13-8-20-17(14(2)11-22(3,4)27(20)5)9-16(13)12-25-26-21(28)15-6-7-18(23)19(24)10-15/h6-12H,1-5H3,(H,26,28)/b25-12+
InChIKeyQIPCGAYMERLNRD-BRJLIKDPSA-N
MW416.35 g/mol
LogP5.70
Rot. Bonds3

About 3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide

3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide (PubChem CID 133170003) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
PubChem CID133170003
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
SMILESCC1=CC(C)(C)N(C)c2cc(C)c(/C=N/NC(=O)c3ccc(Cl)c(Cl)c3)cc21
InChIInChI=1S/C22H23Cl2N3O/c1-13-8-20-17(14(2)11-22(3,4)27(20)5)9-16(13)12-25-26-21(28)15-6-7-18(23)19(24)10-15/h6-12H,1-5H3,(H,26,28)/b25-12+
InChIKeyQIPCGAYMERLNRD-BRJLIKDPSA-N
XLogP5.70
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methyl-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 50864674
4-hydroxy-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133169998
3-hydroxy-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 50864727
2-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133170034
N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]thiophene-2-carboxamide
CID 133170033
4-chloro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]benzamide
CID 133170142
5-chloro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50864660
2-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-2,2-diphenylacetamide
CID 50864651
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
N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 50865573
4-iodo-3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868466

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide (CID 133170003) is 3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide is CC1=CC(C)(C)N(C)c2cc(C)c(/C=N/NC(=O)c3ccc(Cl)c(Cl)c3)cc21.
What is the InChIKey of 3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is QIPCGAYMERLNRD-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c1-13-8-20-17(14(2)11-22(3,4)27(20)5)9-16(13)12-25-26-21(28)15-6-7-18(23)19(24)10-15/h6-12H,1-5H3,(H,26,28)/b25-12+.
What are the key properties of 3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide?
3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 416.35 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 133170003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).