1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate

C21H33NO3 — CID 2835268

IUPAC1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate
SMILESCCC1(C)CC(CC(=O)OC(C)CN(C)C)(c2ccccc2)CCO1
InChIInChI=1S/C21H33NO3/c1-6-20(3)16-21(12-13-24-20,18-10-8-7-9-11-18)14-19(23)25-17(2)15-22(4)5/h7-11,17H,6,12-16H2,1-5H3
InChIKeyBQVOKFAZPLBWCA-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.79
Rot. Bonds7

About 1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate

1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate (PubChem CID 2835268) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate.

Molecular Properties

Compound Name1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate
PubChem CID2835268
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate
SMILESCCC1(C)CC(CC(=O)OC(C)CN(C)C)(c2ccccc2)CCO1
InChIInChI=1S/C21H33NO3/c1-6-20(3)16-21(12-13-24-20,18-10-8-7-9-11-18)14-19(23)25-17(2)15-22(4)5/h7-11,17H,6,12-16H2,1-5H3
InChIKeyBQVOKFAZPLBWCA-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium
CID 3829124
1-(Piperidin-1-yl)propan-2-yl 3-phenylpropanoate
CID 2930161
1-(Morpholin-4-yl)propan-2-yl 3-phenylpropanoate
CID 3151282
(2,2-Dimethyl-4-phenyl-tetrahydro-pyran-4-yl)-acetic acid ethyl ester
CID 2865029
1-(Morpholin-4-yl)propan-2-yl 2,2-diphenylpropanoate
CID 2927876
1-(Diethylamino)propan-2-yl 2,2-diphenylpropanoate--hydrogen chloride (1/1)
CID 213107
Ethyl 2-cyano-2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate
CID 2877759
2-(dimethylamino)ethyl 4-phenyltetrahydro-2H-pyran-4-carboxylate
CID 648025
Ethyl 2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]-2-(methylamino)acetate
CID 123321072
2-Diethylaminoethyl-2,2-diphenylpropylacetate
CID 129818858
Diethyl-methyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium
CID 48328
1-(Diethylamino)propan-2-yl 2,2-diphenylpropanoate
CID 213108

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate?
The IUPAC name of 1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate (CID 2835268) is 1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate.
What is the SMILES notation for 1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate?
The canonical SMILES for 1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate is CCC1(C)CC(CC(=O)OC(C)CN(C)C)(c2ccccc2)CCO1.
What is the InChIKey of 1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate?
The InChIKey is BQVOKFAZPLBWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-6-20(3)16-21(12-13-24-20,18-10-8-7-9-11-18)14-19(23)25-17(2)15-22(4)5/h7-11,17H,6,12-16H2,1-5H3.
What are the key properties of 1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate?
1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate has a molecular weight of 347.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)propan-2-yl 2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)acetate is sourced from PubChem (CID 2835268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).