[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide

C21H33NO6 — CID 142244910

IUPAC[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide
SMILESCOCOc1ccc(OC(C)=O)cc1C1CCCCCC1.CON(C)C(C)=O
InChIInChI=1S/C17H24O4.C4H9NO2/c1-13(18)21-15-9-10-17(20-12-19-2)16(11-15)14-7-5-3-4-6-8-14;1-4(6)5(2)7-3/h9-11,14H,3-8,12H2,1-2H3;1-3H3
InChIKeyZWDGXWKOOUBFFF-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.06
Rot. Bonds6

About [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide

[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide (PubChem CID 142244910) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide
PubChem CID142244910
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide
SMILESCOCOc1ccc(OC(C)=O)cc1C1CCCCCC1.CON(C)C(C)=O
InChIInChI=1S/C17H24O4.C4H9NO2/c1-13(18)21-15-9-10-17(20-12-19-2)16(11-15)14-7-5-3-4-6-8-14;1-4(6)5(2)7-3/h9-11,14H,3-8,12H2,1-2H3;1-3H3
InChIKeyZWDGXWKOOUBFFF-UHFFFAOYSA-N
XLogP4.06
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide?
The IUPAC name of [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide (CID 142244910) is [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide.
What is the SMILES notation for [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide?
The canonical SMILES for [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide is COCOc1ccc(OC(C)=O)cc1C1CCCCCC1.CON(C)C(C)=O.
What is the InChIKey of [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide?
The InChIKey is ZWDGXWKOOUBFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.C4H9NO2/c1-13(18)21-15-9-10-17(20-12-19-2)16(11-15)14-7-5-3-4-6-8-14;1-4(6)5(2)7-3/h9-11,14H,3-8,12H2,1-2H3;1-3H3.
What are the key properties of [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide?
[3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide has a molecular weight of 395.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cycloheptyl-4-(methoxymethoxy)phenyl] acetate;N-methoxy-N-methylacetamide is sourced from PubChem (CID 142244910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).