N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide

C22H31N3O2 — CID 169323667

IUPACN-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc2cccc(OCCCN3CCCCC3)c2n1
InChIInChI=1S/C22H31N3O2/c1-22(2,3)25(26)17-19-12-11-18-9-7-10-20(21(18)23-19)27-16-8-15-24-13-5-4-6-14-24/h7,9-12,17H,4-6,8,13-16H2,1-3H3/b25-17-
InChIKeySQWWUWNEHJUHQH-UQQQWYQISA-N
MW369.51 g/mol
LogP4.22
Rot. Bonds6

About N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide

N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide (PubChem CID 169323667) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide
PubChem CID169323667
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc2cccc(OCCCN3CCCCC3)c2n1
InChIInChI=1S/C22H31N3O2/c1-22(2,3)25(26)17-19-12-11-18-9-7-10-20(21(18)23-19)27-16-8-15-24-13-5-4-6-14-24/h7,9-12,17H,4-6,8,13-16H2,1-3H3/b25-17-
InChIKeySQWWUWNEHJUHQH-UQQQWYQISA-N
XLogP4.22
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,6-dihydro-2H-pyridin-1-yl-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanone
CID 67317423
(4,4-difluoropiperidin-1-yl)-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanone
CID 67317576
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
2-[(E)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethenyl]quinolin-8-ol
CID 164611458
4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine
CID 175835761
8-(2-methoxyethoxy)quinoline-2-carbaldehyde
CID 150689911
1-[4-(2-tert-butylphenoxy)butyl]piperidine
CID 2057725
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
8-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline
CID 24849053
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
methane;1-(5-naphthalen-1-yloxypentyl)pyrrolidine
CID 160697643

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide (CID 169323667) is N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1ccc2cccc(OCCCN3CCCCC3)c2n1.
What is the InChIKey of N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide?
The InChIKey is SQWWUWNEHJUHQH-UQQQWYQISA-N. The full InChI is InChI=1S/C22H31N3O2/c1-22(2,3)25(26)17-19-12-11-18-9-7-10-20(21(18)23-19)27-16-8-15-24-13-5-4-6-14-24/h7,9-12,17H,4-6,8,13-16H2,1-3H3/b25-17-.
What are the key properties of N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide?
N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide has a molecular weight of 369.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[8-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanimine oxide is sourced from PubChem (CID 169323667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).