2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide

C19H23N3O7 — CID 156542314

IUPAC2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1C(=O)c2cccc(OCCCCNC(=O)CO)c2C1=O
InChIInChI=1S/C19H23N3O7/c20-17(26)13(6-4-9-23)22-18(27)12-5-3-7-14(16(12)19(22)28)29-10-2-1-8-21-15(25)11-24/h3,5,7,9,13,24H,1-2,4,6,8,10-11H2,(H2,20,26)(H,21,25)
InChIKeyCLMIHOCSYGTMBO-UHFFFAOYSA-N
MW405.41 g/mol
LogP-0.62
Rot. Bonds12

About 2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide

2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide (PubChem CID 156542314) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound Name2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
PubChem CID156542314
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Name2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1C(=O)c2cccc(OCCCCNC(=O)CO)c2C1=O
InChIInChI=1S/C19H23N3O7/c20-17(26)13(6-4-9-23)22-18(27)12-5-3-7-14(16(12)19(22)28)29-10-2-1-8-21-15(25)11-24/h3,5,7,9,13,24H,1-2,4,6,8,10-11H2,(H2,20,26)(H,21,25)
InChIKeyCLMIHOCSYGTMBO-UHFFFAOYSA-N
XLogP-0.62
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[4-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 135143965
N'-[3-[[2-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propyl]-N-methylbutanediamide
CID 167048864
2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 178004588
8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyoctanoic acid;2-methylpropane
CID 171566867
N-[2-(1-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-6-[2-(6-chlorohexoxy)ethoxy]hexanamide
CID 170061434
4-[1,3-dioxo-4-[2-oxo-2-(10-oxodecylamino)ethoxy]isoindol-2-yl]-N-formylpentanamide
CID 155057033
5-amino-4-[1,3-dioxo-4-(4-phenylmethoxybutoxy)isoindol-2-yl]-5-oxopentanoic acid
CID 175335672
4-[4-(4-aminobutoxy)-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;propane
CID 145256251
2-[1,3-dioxo-4-[2-(2-propoxyethoxy)ethylamino]isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155484544
N-methyl-2-[4-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 130312206
4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde
CID 145256247
N-[7-[3,5-dimethoxy-4-[[methyl-[2-[2-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxyethoxy]ethylamino]-2-oxoethyl]amino]methyl]phenyl]-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]-1-methylpiperidine-4-carboxamide
CID 176672950

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The IUPAC name of 2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide (CID 156542314) is 2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for 2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for 2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide is NC(=O)C(CCC=O)N1C(=O)c2cccc(OCCCCNC(=O)CO)c2C1=O.
What is the InChIKey of 2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The InChIKey is CLMIHOCSYGTMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7/c20-17(26)13(6-4-9-23)22-18(27)12-5-3-7-14(16(12)19(22)28)29-10-2-1-8-21-15(25)11-24/h3,5,7,9,13,24H,1-2,4,6,8,10-11H2,(H2,20,26)(H,21,25).
What are the key properties of 2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide has a molecular weight of 405.41 g/mol, XLogP of -0.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-hydroxyacetyl)amino]butoxy]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 156542314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).