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

C22H33NO5 — CID 91110638

IUPACmethyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(C)c(C)c1
InChIInChI=1S/C22H33NO5/c1-16-10-11-20(13-17(16)2)18(3)23-28-12-8-6-7-9-19-14-26-22(4,27-15-19)21(24)25-5/h10-11,13,19,23H,3,6-9,12,14-15H2,1-2,4-5H3
InChIKeyLWYXWAVJQDEQBJ-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.91
Rot. Bonds10

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

methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 91110638) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID91110638
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Namemethyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(C)c(C)c1
InChIInChI=1S/C22H33NO5/c1-16-10-11-20(13-17(16)2)18(3)23-28-12-8-6-7-9-19-14-26-22(4,27-15-19)21(24)25-5/h10-11,13,19,23H,3,6-9,12,14-15H2,1-2,4-5H3
InChIKeyLWYXWAVJQDEQBJ-UHFFFAOYSA-N
XLogP3.91
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.91
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

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 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 90993017
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-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate (CID 91110638) is methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate is C=C(NOCCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is LWYXWAVJQDEQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-16-10-11-20(13-17(16)2)18(3)23-28-12-8-6-7-9-19-14-26-22(4,27-15-19)21(24)25-5/h10-11,13,19,23H,3,6-9,12,14-15H2,1-2,4-5H3.
What are the key properties of methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 91110638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).