N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol

C26H44N4O5 — CID 163694092

IUPACN-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol
SMILESCC(C)(C)C(=O)NC1CN(C(=O)OCc2ccccc2)C1.CC(C)(C)C(=O)NC1CNC1.CCO
InChIInChI=1S/C16H22N2O3.C8H16N2O.C2H6O/c1-16(2,3)14(19)17-13-9-18(10-13)15(20)21-11-12-7-5-4-6-8-12;1-8(2,3)7(11)10-6-4-9-5-6;1-2-3/h4-8,13H,9-11H2,1-3H3,(H,17,19);6,9H,4-5H2,1-3H3,(H,10,11);3H,2H2,1H3
InChIKeyJVLJXFSYNNNVIH-UHFFFAOYSA-N
MW492.66 g/mol
LogP2.29
Rot. Bonds4

About N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol

N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol (PubChem CID 163694092) has the molecular formula C26H44N4O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol
PubChem CID163694092
Molecular FormulaC26H44N4O5
Molecular Weight492.66 g/mol
Exact Mass492.33
IUPAC NameN-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol
SMILESCC(C)(C)C(=O)NC1CN(C(=O)OCc2ccccc2)C1.CC(C)(C)C(=O)NC1CNC1.CCO
InChIInChI=1S/C16H22N2O3.C8H16N2O.C2H6O/c1-16(2,3)14(19)17-13-9-18(10-13)15(20)21-11-12-7-5-4-6-8-12;1-8(2,3)7(11)10-6-4-9-5-6;1-2-3/h4-8,13H,9-11H2,1-3H3,(H,17,19);6,9H,4-5H2,1-3H3,(H,10,11);3H,2H2,1H3
InChIKeyJVLJXFSYNNNVIH-UHFFFAOYSA-N
XLogP2.29
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol?
The IUPAC name of N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol (CID 163694092) is N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol.
What is the SMILES notation for N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol?
The canonical SMILES for N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol is CC(C)(C)C(=O)NC1CN(C(=O)OCc2ccccc2)C1.CC(C)(C)C(=O)NC1CNC1.CCO.
What is the InChIKey of N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol?
The InChIKey is JVLJXFSYNNNVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C8H16N2O.C2H6O/c1-16(2,3)14(19)17-13-9-18(10-13)15(20)21-11-12-7-5-4-6-8-12;1-8(2,3)7(11)10-6-4-9-5-6;1-2-3/h4-8,13H,9-11H2,1-3H3,(H,17,19);6,9H,4-5H2,1-3H3,(H,10,11);3H,2H2,1H3.
What are the key properties of N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol?
N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol has a molecular weight of 492.66 g/mol, XLogP of 2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2,2-dimethylpropanamide;benzyl 3-(2,2-dimethylpropanoylamino)azetidine-1-carboxylate;ethanol is sourced from PubChem (CID 163694092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).