3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one

C26H34N2O3 — CID 123201345

IUPAC3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one
SMILESCOCOc1cc(NCc2c[nH]c3ccccc3c2=O)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H34N2O3/c1-25(2,3)19-12-20(26(4,5)6)23(31-16-30-7)13-22(19)28-15-17-14-27-21-11-9-8-10-18(21)24(17)29/h8-14,28H,15-16H2,1-7H3,(H,27,29)
InChIKeyILLPOVYCZSEIEW-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.72
Rot. Bonds6

About 3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one

3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one (PubChem CID 123201345) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one
PubChem CID123201345
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one
SMILESCOCOc1cc(NCc2c[nH]c3ccccc3c2=O)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H34N2O3/c1-25(2,3)19-12-20(26(4,5)6)23(31-16-30-7)13-22(19)28-15-17-14-27-21-11-9-8-10-18(21)24(17)29/h8-14,28H,15-16H2,1-7H3,(H,27,29)
InChIKeyILLPOVYCZSEIEW-UHFFFAOYSA-N
XLogP5.72
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methoxyanilino)methyl]-1H-quinolin-4-one
CID 137470450
3-ethyl-1H-quinolin-4-one
CID 10374897
N-(1H-indol-3-ylmethyl)-2-(methoxymethyl)aniline
CID 62332420
N-(2,4-ditert-butyl-5-methoxyphenyl)-N-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 170149541
3-[[3-(ethylamino)propylamino]methyl]-1H-quinolin-4-one;trihydrochloride
CID 121230686
N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59544162
3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one
CID 130462267
N-(4-tert-butyl-2-ethyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87461578
[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate
CID 66675011
3-[2-(methoxymethoxy)ethyl]-1H-indole
CID 15147146
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433
N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 167163845

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one?
The IUPAC name of 3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one (CID 123201345) is 3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one is COCOc1cc(NCc2c[nH]c3ccccc3c2=O)c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one?
The InChIKey is ILLPOVYCZSEIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-25(2,3)19-12-20(26(4,5)6)23(31-16-30-7)13-22(19)28-15-17-14-27-21-11-9-8-10-18(21)24(17)29/h8-14,28H,15-16H2,1-7H3,(H,27,29).
What are the key properties of 3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one?
3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one has a molecular weight of 422.57 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 123201345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).