4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one

C18H20ClN3O2 — CID 168640496

IUPAC4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(NCC(O)CCl)c2CN1CCc1ccccn1
InChIInChI=1S/C18H20ClN3O2/c19-10-14(23)11-21-17-6-3-5-15-16(17)12-22(18(15)24)9-7-13-4-1-2-8-20-13/h1-6,8,14,21,23H,7,9-12H2
InChIKeyWVUAFYYLCBECRR-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.29
Rot. Bonds7

About 4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one

4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one (PubChem CID 168640496) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one
PubChem CID168640496
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(NCC(O)CCl)c2CN1CCc1ccccn1
InChIInChI=1S/C18H20ClN3O2/c19-10-14(23)11-21-17-6-3-5-15-16(17)12-22(18(15)24)9-7-13-4-1-2-8-20-13/h1-6,8,14,21,23H,7,9-12H2
InChIKeyWVUAFYYLCBECRR-UHFFFAOYSA-N
XLogP2.29
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]pyrrole-2,5-dione
CID 168557238
dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate
CID 168567139
2-[(3-chloro-2-hydroxypropyl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 168638648
dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645330
4-bromo-2-[2-(1,5-naphthyridin-2-yl)ethyl]-3H-isoindol-1-one
CID 67517926
2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one
CID 57172735
N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]furan-3-carboxamide
CID 56874067
2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione
CID 142721290
1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 571854
8-[(3-chloro-2-hydroxypropyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 168637313
5,6-dimethyl-2-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-3H-isoindol-1-one
CID 19897743
4-(2-methyl-1,3-thiazol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149492

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one (CID 168640496) is 4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one is O=C1c2cccc(NCC(O)CCl)c2CN1CCc1ccccn1.
What is the InChIKey of 4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one?
The InChIKey is WVUAFYYLCBECRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-10-14(23)11-21-17-6-3-5-15-16(17)12-22(18(15)24)9-7-13-4-1-2-8-20-13/h1-6,8,14,21,23H,7,9-12H2.
What are the key properties of 4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one?
4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one has a molecular weight of 345.83 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxypropyl)amino]-2-(2-pyridin-2-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 168640496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).