2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid

C21H31NO5 — CID 90798568

IUPAC2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCCCC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccccc1
InChIInChI=1S/C21H31NO5/c1-3-4-13-19(18-11-6-5-7-12-18)22-27-14-9-8-10-17-15-25-21(2,20(23)24)26-16-17/h5-7,11-13,17,22H,3-4,8-10,14-16H2,1-2H3,(H,23,24)
InChIKeyPEWBNSWGBOXBOW-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.98
Rot. Bonds11

About 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 90798568) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID90798568
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESCCCC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccccc1
InChIInChI=1S/C21H31NO5/c1-3-4-13-19(18-11-6-5-7-12-18)22-27-14-9-8-10-17-15-25-21(2,20(23)24)26-16-17/h5-7,11-13,17,22H,3-4,8-10,14-16H2,1-2H3,(H,23,24)
InChIKeyPEWBNSWGBOXBOW-UHFFFAOYSA-N
XLogP3.98
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[1-(3-Chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91069795
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-Aminooxy-5-phenylpent-4-enyl)-2-methyl-1,3-dioxane-2-carboxylic acid
CID 68897315
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-(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 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 90960364

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 90798568) is 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid is CCCC=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccccc1.
What is the InChIKey of 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is PEWBNSWGBOXBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-3-4-13-19(18-11-6-5-7-12-18)22-27-14-9-8-10-17-15-25-21(2,20(23)24)26-16-17/h5-7,11-13,17,22H,3-4,8-10,14-16H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 90798568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).