methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate

C18H26N2O5 — CID 90708214

IUPACmethyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1cccnc1
InChIInChI=1S/C18H26N2O5/c1-14(16-8-6-9-19-11-16)20-25-10-5-4-7-15-12-23-18(2,24-13-15)17(21)22-3/h6,8-9,11,15,20H,1,4-5,7,10,12-13H2,2-3H3
InChIKeyGDWUACGHXPZETB-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.30
Rot. Bonds9

About methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate

methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate (PubChem CID 90708214) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
PubChem CID90708214
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namemethyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1cccnc1
InChIInChI=1S/C18H26N2O5/c1-14(16-8-6-9-19-11-16)20-25-10-5-4-7-15-12-23-18(2,24-13-15)17(21)22-3/h6,8-9,11,15,20H,1,4-5,7,10,12-13H2,2-3H3
InChIKeyGDWUACGHXPZETB-UHFFFAOYSA-N
XLogP2.30
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90887355
[3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone
CID 131645397
[(3S,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyridin-3-ylmethanone
CID 97394064
(111C)methyl pyridine-3-carboxylate
CID 11309537
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
5-(oxan-4-yl)-1-pyridin-3-ylpentan-1-one
CID 114191877
2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763056
heptyl pyridine-3-carboxylate
CID 531638
N-(oxetan-3-yl)pyridine-3-carboxamide
CID 66910448
benzyl N-(1-pyridin-3-ylethenyl)carbamate
CID 11851043
2-oxopropyl pyridine-3-carboxylate
CID 69192363
methyl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 116963934

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate (CID 90708214) is methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate is C=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1cccnc1.
What is the InChIKey of methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The InChIKey is GDWUACGHXPZETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-14(16-8-6-9-19-11-16)20-25-10-5-4-7-15-12-23-18(2,24-13-15)17(21)22-3/h6,8-9,11,15,20H,1,4-5,7,10,12-13H2,2-3H3.
What are the key properties of methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 90708214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).