methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate

C21H31NO5 — CID 90829173

IUPACmethyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate
SMILESCC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(C)cc1
InChIInChI=1S/C21H31NO5/c1-5-19(18-11-9-16(2)10-12-18)22-27-13-7-6-8-17-14-25-21(3,26-15-17)20(23)24-4/h5,9-12,17,22H,6-8,13-15H2,1-4H3
InChIKeyGYCFTPXHIOSSFY-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.60
Rot. Bonds9

About methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate

methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate (PubChem CID 90829173) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate
PubChem CID90829173
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate
SMILESCC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(C)cc1
InChIInChI=1S/C21H31NO5/c1-5-19(18-11-9-16(2)10-12-18)22-27-13-7-6-8-17-14-25-21(3,26-15-17)20(23)24-4/h5,9-12,17,22H,6-8,13-15H2,1-4H3
InChIKeyGYCFTPXHIOSSFY-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91448884
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-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylate
CID 90837060
Methyl 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 90960364
Methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 90993017

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate (CID 90829173) is methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate is CC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(C)cc1.
What is the InChIKey of methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The InChIKey is GYCFTPXHIOSSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-19(18-11-9-16(2)10-12-18)22-27-13-7-6-8-17-14-25-21(3,26-15-17)20(23)24-4/h5,9-12,17,22H,6-8,13-15H2,1-4H3.
What are the key properties of methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate?
methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 90829173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).