5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

C16H19ClN2O4 — CID 168638640

IUPAC5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(NCC(O)CCl)cc2C(=O)N1CC1CCCO1
InChIInChI=1S/C16H19ClN2O4/c17-7-11(20)8-18-10-3-4-13-14(6-10)16(22)19(15(13)21)9-12-2-1-5-23-12/h3-4,6,11-12,18,20H,1-2,5,7-9H2
InChIKeyQWTWWAXPYDHTKX-UHFFFAOYSA-N
MW338.79 g/mol
LogP1.47
Rot. Bonds6

About 5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 168638640) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
PubChem CID168638640
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(NCC(O)CCl)cc2C(=O)N1CC1CCCO1
InChIInChI=1S/C16H19ClN2O4/c17-7-11(20)8-18-10-3-4-13-14(6-10)16(22)19(15(13)21)9-12-2-1-5-23-12/h3-4,6,11-12,18,20H,1-2,5,7-9H2
InChIKeyQWTWWAXPYDHTKX-UHFFFAOYSA-N
XLogP1.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dihydroxypropylamino)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 168596190
3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide
CID 40869687
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
(2R)-N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxolane-2-carboxamide
CID 9324664
(E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid
CID 17362362
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 804347
2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
CID 17362533
3-cyclohexyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]propanamide
CID 17362217
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 2976308
5-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxy-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 1231025

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (CID 168638640) is 5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(NCC(O)CCl)cc2C(=O)N1CC1CCCO1.
What is the InChIKey of 5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is QWTWWAXPYDHTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c17-7-11(20)8-18-10-3-4-13-14(6-10)16(22)19(15(13)21)9-12-2-1-5-23-12/h3-4,6,11-12,18,20H,1-2,5,7-9H2.
What are the key properties of 5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 338.79 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-hydroxypropyl)amino]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 168638640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).