2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione

C26H26N2O3 — CID 85102916

IUPAC2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(CCO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26N2O3/c29-16-15-22(19-28-25(30)23-13-7-8-14-24(23)26(28)31)27(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-14,22,29H,15-19H2
InChIKeyGUUKEAVEDQNUOB-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.74
Rot. Bonds9

About 2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione

2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione (PubChem CID 85102916) has the molecular formula C26H26N2O3 and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione
PubChem CID85102916
Molecular FormulaC26H26N2O3
Molecular Weight414.50 g/mol
Exact Mass414.19
IUPAC Name2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(CCO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26N2O3/c29-16-15-22(19-28-25(30)23-13-7-8-14-24(23)26(28)31)27(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-14,22,29H,15-19H2
InChIKeyGUUKEAVEDQNUOB-UHFFFAOYSA-N
XLogP3.74
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(dibenzylamino)butane-1,4-diol
CID 122547944
benzyl-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 175156671
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
(3R)-3-(dibenzylamino)-5-hydroxypentanenitrile
CID 10469724
2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione
CID 51932616
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 57370580
N-benzyl-N-butan-2-yl-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 43025130
N-benzyl-N-tert-butyl-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51370669
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione (CID 85102916) is 2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(CCO)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione?
The InChIKey is GUUKEAVEDQNUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-16-15-22(19-28-25(30)23-13-7-8-14-24(23)26(28)31)27(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-14,22,29H,15-19H2.
What are the key properties of 2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione?
2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione has a molecular weight of 414.50 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione is sourced from PubChem (CID 85102916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).