4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane

C21H31N3O5 — CID 145256251

IUPAC4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane
SMILESCC(CCC(=O)NC=O)N1C(=O)c2cccc(OCCCCN)c2C1=O.CCC
InChIInChI=1S/C18H23N3O5.C3H8/c1-12(7-8-15(23)20-11-22)21-17(24)13-5-4-6-14(16(13)18(21)25)26-10-3-2-9-19;1-3-2/h4-6,11-12H,2-3,7-10,19H2,1H3,(H,20,22,23);3H2,1-2H3
InChIKeyFWNHOLXHPPLFPH-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.26
Rot. Bonds10

About 4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane

4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane (PubChem CID 145256251) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane.

Molecular Properties

Compound Name4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane
PubChem CID145256251
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane
SMILESCC(CCC(=O)NC=O)N1C(=O)c2cccc(OCCCCN)c2C1=O.CCC
InChIInChI=1S/C18H23N3O5.C3H8/c1-12(7-8-15(23)20-11-22)21-17(24)13-5-4-6-14(16(13)18(21)25)26-10-3-2-9-19;1-3-2/h4-6,11-12H,2-3,7-10,19H2,1H3,(H,20,22,23);3H2,1-2H3
InChIKeyFWNHOLXHPPLFPH-UHFFFAOYSA-N
XLogP2.26
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-formyl-4-(4-hydroxy-1,3-dioxoisoindol-2-yl)pentanamide
CID 170244907
4-[1,3-dioxo-4-[2-oxo-2-(10-oxodecylamino)ethoxy]isoindol-2-yl]-N-formylpentanamide
CID 155057033
4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene
CID 145256263
4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane
CID 145382150
ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide
CID 156802752
2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 156542314
8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane
CID 171566867
4-(1,3-dioxo-5-propan-2-ylisoindol-2-yl)-N-formylpentanamide
CID 154684223
4-amino-2-pentan-2-ylisoindole-1,3-dione
CID 22492374
5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid
CID 175335672
N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 170639881
N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide
CID 167048864

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane?
The IUPAC name of 4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane (CID 145256251) is 4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane.
What is the SMILES notation for 4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane?
The canonical SMILES for 4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane is CC(CCC(=O)NC=O)N1C(=O)c2cccc(OCCCCN)c2C1=O.CCC.
What is the InChIKey of 4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane?
The InChIKey is FWNHOLXHPPLFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5.C3H8/c1-12(7-8-15(23)20-11-22)21-17(24)13-5-4-6-14(16(13)18(21)25)26-10-3-2-9-19;1-3-2/h4-6,11-12H,2-3,7-10,19H2,1H3,(H,20,22,23);3H2,1-2H3.
What are the key properties of 4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane?
4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane has a molecular weight of 405.50 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane is sourced from PubChem (CID 145256251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).