2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione

C23H26N2O3 — CID 51932616

IUPAC2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione
SMILESC[C@H](C1CC1)N(Cc1ccccc1)C[C@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H26N2O3/c1-16(18-11-12-18)24(13-17-7-3-2-4-8-17)14-19(26)15-25-22(27)20-9-5-6-10-21(20)23(25)28/h2-10,16,18-19,26H,11-15H2,1H3/t16-,19+/m1/s1
InChIKeyYXEGSHQRRDHKTP-APWZRJJASA-N
MW378.47 g/mol
LogP2.94
Rot. Bonds8

About 2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione

2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 51932616) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID51932616
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione
SMILESC[C@H](C1CC1)N(Cc1ccccc1)C[C@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H26N2O3/c1-16(18-11-12-18)24(13-17-7-3-2-4-8-17)14-19(26)15-25-22(27)20-9-5-6-10-21(20)23(25)28/h2-10,16,18-19,26H,11-15H2,1H3/t16-,19+/m1/s1
InChIKeyYXEGSHQRRDHKTP-APWZRJJASA-N
XLogP2.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.94
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

1-N-benzyl-1-N-(1-cyclopropylethyl)propane-1,2-diamine;hydrochloride
CID 120980321
benzyl-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 175156671
2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione
CID 85102916
N-[(1R)-1-cyclopropylethyl]-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 51547425
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
N-(1-cyclopropylethyl)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 42945913
2-[2-hydroxy-3-[methyl(prop-2-ynyl)amino]propyl]isoindole-1,3-dione
CID 19422450
N-(1-cyclopropylethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 134050942
N-(2,3-dihydro-1H-inden-2-yl)-N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-methylboronamidic acid
CID 140816528
2-[(2S)-2-hydroxy-3-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]propyl]isoindole-1,3-dione
CID 94782974
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
3-[benzyl(1-cyclopropylethyl)amino]-N-carbamoylpropanamide
CID 74655069

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione (CID 51932616) is 2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione is C[C@H](C1CC1)N(Cc1ccccc1)C[C@H](O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is YXEGSHQRRDHKTP-APWZRJJASA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16(18-11-12-18)24(13-17-7-3-2-4-8-17)14-19(26)15-25-22(27)20-9-5-6-10-21(20)23(25)28/h2-10,16,18-19,26H,11-15H2,1H3/t16-,19+/m1/s1.
What are the key properties of 2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione?
2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 378.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[benzyl-[(1R)-1-cyclopropylethyl]amino]-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 51932616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).