(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide

C17H20N2O4 — CID 101025867

IUPAC(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
SMILESCCN(CC)C(=O)CC[C@@H](C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20N2O4/c1-3-18(4-2)15(21)10-9-12(11-20)19-16(22)13-7-5-6-8-14(13)17(19)23/h5-8,11-12H,3-4,9-10H2,1-2H3/t12-/m0/s1
InChIKeyIUFFMKBPKBBMIZ-LBPRGKRZSA-N
MW316.36 g/mol
LogP1.50
Rot. Bonds7

About (4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide

(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide (PubChem CID 101025867) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide.

Molecular Properties

Compound Name(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
PubChem CID101025867
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
SMILESCCN(CC)C(=O)CC[C@@H](C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20N2O4/c1-3-18(4-2)15(21)10-9-12(11-20)19-16(22)13-7-5-6-8-14(13)17(19)23/h5-8,11-12H,3-4,9-10H2,1-2H3/t12-/m0/s1
InChIKeyIUFFMKBPKBBMIZ-LBPRGKRZSA-N
XLogP1.50
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal
CID 145481860
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
CID 18607607
4-(4-hydroxy-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 155715420
2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-4-methylpentanamide
CID 112762971
2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
CID 175903469
ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate
CID 135017924
4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 154689661
(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal
CID 101356122
ethane;4-[4-(ethylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171627716

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide?
The IUPAC name of (4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide (CID 101025867) is (4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide.
What is the SMILES notation for (4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide?
The canonical SMILES for (4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide is CCN(CC)C(=O)CC[C@@H](C=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide?
The InChIKey is IUFFMKBPKBBMIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-18(4-2)15(21)10-9-12(11-20)19-16(22)13-7-5-6-8-14(13)17(19)23/h5-8,11-12H,3-4,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide?
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide has a molecular weight of 316.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide is sourced from PubChem (CID 101025867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).