2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione

C19H26N2O3 — CID 90323071

IUPAC2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione
SMILESCCCCOC[C@H]1C[C@]1(CN1C(=O)c2ccccc2C1=O)NCC
InChIInChI=1S/C19H26N2O3/c1-3-5-10-24-12-14-11-19(14,20-4-2)13-21-17(22)15-8-6-7-9-16(15)18(21)23/h6-9,14,20H,3-5,10-13H2,1-2H3/t14-,19-/m1/s1
InChIKeyPEYBSGVDOSXSDE-AUUYWEPGSA-N
MW330.43 g/mol
LogP2.47
Rot. Bonds9

About 2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione

2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione (PubChem CID 90323071) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione
PubChem CID90323071
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione
SMILESCCCCOC[C@H]1C[C@]1(CN1C(=O)c2ccccc2C1=O)NCC
InChIInChI=1S/C19H26N2O3/c1-3-5-10-24-12-14-11-19(14,20-4-2)13-21-17(22)15-8-6-7-9-16(15)18(21)23/h6-9,14,20H,3-5,10-13H2,1-2H3/t14-,19-/m1/s1
InChIKeyPEYBSGVDOSXSDE-AUUYWEPGSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione
CID 90323063
2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139959225
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[[(1S,2S)-1-amino-2-(phenylmethoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione;2-[[(1R,2S)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione
CID 157126243
2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione
CID 89486758
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethoxypropyl)acetamide
CID 26776141
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-(2-ethoxyethoxymethyl)isoindole-1,3-dione
CID 134109727
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
CID 86677371
tert-butyl N-[(1R,2R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-(phenylmethoxymethyl)cyclopropyl]-N-ethylcarbamate;2-[[(1S,2R)-2-(phenylmethoxymethyl)-1-propylcyclopropyl]methyl]isoindole-1,3-dione
CID 159802757
2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
CID 154096403

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione (CID 90323071) is 2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione is CCCCOC[C@H]1C[C@]1(CN1C(=O)c2ccccc2C1=O)NCC.
What is the InChIKey of 2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione?
The InChIKey is PEYBSGVDOSXSDE-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-5-10-24-12-14-11-19(14,20-4-2)13-21-17(22)15-8-6-7-9-16(15)18(21)23/h6-9,14,20H,3-5,10-13H2,1-2H3/t14-,19-/m1/s1.
What are the key properties of 2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione?
2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione has a molecular weight of 330.43 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 90323071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).