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

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

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Related Compounds

2-piperidin-3-yl-4-(pyridin-2-ylmethoxy)-3H-isoindol-1-one
CID 123315267
4-[(4-chlorophenyl)methoxy]-2-piperidin-3-yl-3H-isoindol-1-one
CID 154000705
4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one
CID 175716605
4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride
CID 86276896
(2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate
CID 22385719
1-(1-phenylethyl)-3-[(3S)-piperidin-3-yl]imidazolidin-2-one
CID 138622014
5-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-2-piperidin-3-yl-3H-isoindol-1-one
CID 175824867
5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
CID 170163358
5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one
CID 175840473
2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid
CID 175590151
4-ethyl-1-piperidin-3-ylimidazolidin-2-one
CID 116979000
2-cyclohexyl-4-ethenyl-3H-isoindol-1-one
CID 172876105

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).