methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate

C21H31NO5 — CID 90993017

IUPACmethyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(C)c(C)c1
InChIInChI=1S/C21H31NO5/c1-15-9-10-19(12-16(15)2)17(3)22-27-11-7-6-8-18-13-25-21(4,26-14-18)20(23)24-5/h9-10,12,18,22H,3,6-8,11,13-14H2,1-2,4-5H3
InChIKeyVBHFLLYUHLPJNT-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.52
Rot. Bonds9

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

methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 90993017) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID90993017
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(C)c(C)c1
InChIInChI=1S/C21H31NO5/c1-15-9-10-19(12-16(15)2)17(3)22-27-11-7-6-8-18-13-25-21(4,26-14-18)20(23)24-5/h9-10,12,18,22H,3,6-8,11,13-14H2,1-2,4-5H3
InChIKeyVBHFLLYUHLPJNT-UHFFFAOYSA-N
XLogP3.52
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[4-[1-(4-Fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91085551
Methyl 5-[4-[1-(4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91230060
2-Methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91352381
Methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 91491324
5-[4-[1-(3,4-Dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 90702503
Methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 90714296
2-Methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90798568
2-Methyl-5-[4-[1-(4-phenylphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90823469
Methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 90829173
Methyl 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylate
CID 90837060
2-Methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid
CID 90976745
Methyl 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 90998403

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate (CID 90993017) is methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate is C=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is VBHFLLYUHLPJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-15-9-10-19(12-16(15)2)17(3)22-27-11-7-6-8-18-13-25-21(4,26-14-18)20(23)24-5/h9-10,12,18,22H,3,6-8,11,13-14H2,1-2,4-5H3.
What are the key properties of methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 90993017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).