2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione

C16H22N2O3 — CID 119159724

IUPAC2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione
SMILESCOCC(C)NCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H22N2O3/c1-12(11-21-2)17-9-5-6-10-18-15(19)13-7-3-4-8-14(13)16(18)20/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3
InChIKeyZFJBPEOPAUVYPM-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.69
Rot. Bonds8

About 2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione

2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione (PubChem CID 119159724) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione
PubChem CID119159724
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione
SMILESCOCC(C)NCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H22N2O3/c1-12(11-21-2)17-9-5-6-10-18-15(19)13-7-3-4-8-14(13)16(18)20/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3
InChIKeyZFJBPEOPAUVYPM-UHFFFAOYSA-N
XLogP1.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.69
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-[4-(pentan-3-ylamino)butyl]isoindole-1,3-dione
CID 119158120
(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
CID 122099912
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[4-[(2-methyl-1-phenylpropyl)amino]butyl]isoindole-1,3-dione
CID 24626994
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-methoxyethyl)urea
CID 108889356
3-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)propanamide
CID 110417982
2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione
CID 112801132
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione (CID 119159724) is 2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione is COCC(C)NCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione?
The InChIKey is ZFJBPEOPAUVYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(11-21-2)17-9-5-6-10-18-15(19)13-7-3-4-8-14(13)16(18)20/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3.
What are the key properties of 2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione?
2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione has a molecular weight of 290.36 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione is sourced from PubChem (CID 119159724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).