4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane

C27H37N3O2 — CID 174677393

IUPAC4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane
SMILESCCC1CCC1.NCC(Oc1cccc2c1CN(C1CCCNC1)C2=O)c1ccccc1
InChIInChI=1S/C21H25N3O2.C6H12/c22-12-20(15-6-2-1-3-7-15)26-19-10-4-9-17-18(19)14-24(21(17)25)16-8-5-11-23-13-16;1-2-6-4-3-5-6/h1-4,6-7,9-10,16,20,23H,5,8,11-14,22H2;6H,2-5H2,1H3
InChIKeyLLTKUCISXNJXLR-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.67
Rot. Bonds6

About 4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane

4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane (PubChem CID 174677393) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane.

Molecular Properties

Compound Name4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane
PubChem CID174677393
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane
SMILESCCC1CCC1.NCC(Oc1cccc2c1CN(C1CCCNC1)C2=O)c1ccccc1
InChIInChI=1S/C21H25N3O2.C6H12/c22-12-20(15-6-2-1-3-7-15)26-19-10-4-9-17-18(19)14-24(21(17)25)16-8-5-11-23-13-16;1-2-6-4-3-5-6/h1-4,6-7,9-10,16,20,23H,5,8,11-14,22H2;6H,2-5H2,1H3
InChIKeyLLTKUCISXNJXLR-UHFFFAOYSA-N
XLogP4.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane?
The IUPAC name of 4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane (CID 174677393) is 4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane.
What is the SMILES notation for 4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane?
The canonical SMILES for 4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane is CCC1CCC1.NCC(Oc1cccc2c1CN(C1CCCNC1)C2=O)c1ccccc1.
What is the InChIKey of 4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane?
The InChIKey is LLTKUCISXNJXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.C6H12/c22-12-20(15-6-2-1-3-7-15)26-19-10-4-9-17-18(19)14-24(21(17)25)16-8-5-11-23-13-16;1-2-6-4-3-5-6/h1-4,6-7,9-10,16,20,23H,5,8,11-14,22H2;6H,2-5H2,1H3.
What are the key properties of 4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane?
4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane has a molecular weight of 435.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane is sourced from PubChem (CID 174677393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).