methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate

C23H28N2O2 — CID 50858676

IUPACmethyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2cc3c(cc2C)N(C)C(C)(C)CC3C)cc1
InChIInChI=1S/C23H28N2O2/c1-15-11-21-20(16(2)13-23(3,4)25(21)5)12-18(15)14-24-19-9-7-17(8-10-19)22(26)27-6/h7-12,14,16H,13H2,1-6H3/b24-14+
InChIKeyUNVVSHXNCMQJIT-ZVHZXABRSA-N
MW364.49 g/mol
LogP5.25
Rot. Bonds3

About methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate

methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate (PubChem CID 50858676) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate
PubChem CID50858676
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Namemethyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2cc3c(cc2C)N(C)C(C)(C)CC3C)cc1
InChIInChI=1S/C23H28N2O2/c1-15-11-21-20(16(2)13-23(3,4)25(21)5)12-18(15)14-24-19-9-7-17(8-10-19)22(26)27-6/h7-12,14,16H,13H2,1-6H3/b24-14+
InChIKeyUNVVSHXNCMQJIT-ZVHZXABRSA-N
XLogP5.25
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate?
The IUPAC name of methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate (CID 50858676) is methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2cc3c(cc2C)N(C)C(C)(C)CC3C)cc1.
What is the InChIKey of methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate?
The InChIKey is UNVVSHXNCMQJIT-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-15-11-21-20(16(2)13-23(3,4)25(21)5)12-18(15)14-24-19-9-7-17(8-10-19)22(26)27-6/h7-12,14,16H,13H2,1-6H3/b24-14+.
What are the key properties of methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate?
methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate has a molecular weight of 364.49 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoate is sourced from PubChem (CID 50858676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).