(E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine

C25H34N4O3 — CID 88587296

IUPAC(E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
SMILESCCCCOc1ccc(/C=N/OCC(C)(C)CO/N=C2\CCCc3ccc(C)nc32)nc1
InChIInChI=1S/C25H34N4O3/c1-5-6-14-30-22-13-12-21(26-16-22)15-27-31-17-25(3,4)18-32-29-23-9-7-8-20-11-10-19(2)28-24(20)23/h10-13,15-16H,5-9,14,17-18H2,1-4H3/b27-15+,29-23+
InChIKeyGHKXOPUFIGKVGQ-FSZDMCBOSA-N
MW438.57 g/mol
LogP5.10
Rot. Bonds11

About (E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine

(E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine (PubChem CID 88587296) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is (E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine.

Molecular Properties

Compound Name(E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
PubChem CID88587296
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
SMILESCCCCOc1ccc(/C=N/OCC(C)(C)CO/N=C2\CCCc3ccc(C)nc32)nc1
InChIInChI=1S/C25H34N4O3/c1-5-6-14-30-22-13-12-21(26-16-22)15-27-31-17-25(3,4)18-32-29-23-9-7-8-20-11-10-19(2)28-24(20)23/h10-13,15-16H,5-9,14,17-18H2,1-4H3/b27-15+,29-23+
InChIKeyGHKXOPUFIGKVGQ-FSZDMCBOSA-N
XLogP5.10
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The IUPAC name of (E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine (CID 88587296) is (E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine.
What is the SMILES notation for (E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The canonical SMILES for (E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine is CCCCOc1ccc(/C=N/OCC(C)(C)CO/N=C2\CCCc3ccc(C)nc32)nc1.
What is the InChIKey of (E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The InChIKey is GHKXOPUFIGKVGQ-FSZDMCBOSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-5-6-14-30-22-13-12-21(26-16-22)15-27-31-17-25(3,4)18-32-29-23-9-7-8-20-11-10-19(2)28-24(20)23/h10-13,15-16H,5-9,14,17-18H2,1-4H3/b27-15+,29-23+.
What are the key properties of (E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
(E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine has a molecular weight of 438.57 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(E)-(5-butoxy-2-pyridinyl)methylideneamino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine is sourced from PubChem (CID 88587296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).