2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide

C20H26N2O4 — CID 47014235

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
SMILESCc1cccc(OCCCNC(=O)CN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C20H26N2O4/c1-14-6-4-7-15(12-14)26-11-5-10-21-18(23)13-22-19(24)16-8-2-3-9-17(16)20(22)25/h4,6-7,12,16-17H,2-3,5,8-11,13H2,1H3,(H,21,23)
InChIKeyXXMKSVITLOEHIO-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.06
Rot. Bonds7

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide (PubChem CID 47014235) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
PubChem CID47014235
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
SMILESCc1cccc(OCCCNC(=O)CN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C20H26N2O4/c1-14-6-4-7-15(12-14)26-11-5-10-21-18(23)13-22-19(24)16-8-2-3-9-17(16)20(22)25/h4,6-7,12,16-17H,2-3,5,8-11,13H2,1H3,(H,21,23)
InChIKeyXXMKSVITLOEHIO-UHFFFAOYSA-N
XLogP2.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.06
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

(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 165378370
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(4-phenoxybutyl)succinamide
CID 9954953
(7S,10S,13S)-N-(cyclopropylmethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 165378346
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide
CID 2789372
(3S,6R,7R)-N-[6-(hydroxyamino)-6-oxohexyl]-6-(2-methylpropyl)-5,18-dioxo-12-oxa-4-azatricyclo[11.2.2.14,7]octadeca-1(16),13(17),14-triene-3-carboxamide
CID 10255473
N-[2-(dimethylamino)ethyl]-2-oxo-8-(4-phenylphenoxy)octanamide
CID 44340858
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-phenoxyethyl)acetamide
CID 2738656
4-(3-Butoxy-phenyl)-pyrrolidin-2-one
CID 14537164
2-[3-(3-cyclopentyloxyphenyl)propanoylamino]-N,3-dimethylbutanamide
CID 75386019
1-[2-(4-ethoxyphenyl)ethyl]-N-(3-methoxypropyl)-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 46363668
(4R,8R)-8-[(3-methoxyphenyl)methylamino]-1-methyl-N-(oxan-4-yl)-2-oxoazonane-4-carboxamide
CID 75411878
3-(3-methoxyphenyl)-1-(4-tetrahydro-1H-pyrrol-3-ylpiperidino)-1-propanone
CID 91910145

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide (CID 47014235) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide is Cc1cccc(OCCCNC(=O)CN2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide?
The InChIKey is XXMKSVITLOEHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14-6-4-7-15(12-14)26-11-5-10-21-18(23)13-22-19(24)16-8-2-3-9-17(16)20(22)25/h4,6-7,12,16-17H,2-3,5,8-11,13H2,1H3,(H,21,23).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide has a molecular weight of 358.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide is sourced from PubChem (CID 47014235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).