2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C25H32ClN3O — CID 133170688

IUPAC2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)CC3C)c(Cl)c1
InChIInChI=1S/C25H32ClN3O/c1-15(2)29-23-11-17(4)19(12-21(23)18(5)13-25(29,6)7)14-27-28-24(30)20-9-8-16(3)10-22(20)26/h8-12,14-15,18H,13H2,1-7H3,(H,28,30)/b27-14+
InChIKeyVZRZSLJGALTHGF-MZJWZYIUSA-N
MW426.00 g/mol
LogP6.22
Rot. Bonds4

About 2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 133170688) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
PubChem CID133170688
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)CC3C)c(Cl)c1
InChIInChI=1S/C25H32ClN3O/c1-15(2)29-23-11-17(4)19(12-21(23)18(5)13-25(29,6)7)14-27-28-24(30)20-9-8-16(3)10-22(20)26/h8-12,14-15,18H,13H2,1-7H3,(H,28,30)/b27-14+
InChIKeyVZRZSLJGALTHGF-MZJWZYIUSA-N
XLogP6.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 56.22
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

2-chloro-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 133170614
2-bromo-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170652
2-chloro-N-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 50859042
2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide
CID 125043124
3,5-dibromo-2-hydroxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170676
2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170490
4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170674
2,4-dichloro-N-[(Z)-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50862635
3-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170657
2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 50860375
N-[(Z)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 50860529
N-(4-methylphenyl)-1-[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methanimine
CID 125043844

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 133170688) is 2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is Cc1ccc(C(=O)N/N=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)CC3C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is VZRZSLJGALTHGF-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-15(2)29-23-11-17(4)19(12-21(23)18(5)13-25(29,6)7)14-27-28-24(30)20-9-8-16(3)10-22(20)26/h8-12,14-15,18H,13H2,1-7H3,(H,28,30)/b27-14+.
What are the key properties of 2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?
2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 426.00 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 133170688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).