2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione

C21H22N2O3 — CID 118759856

IUPAC2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc(CNC2CC2)cc1
InChIInChI=1S/C21H22N2O3/c24-20-18-4-1-2-5-19(18)21(25)23(20)12-3-13-26-17-10-6-15(7-11-17)14-22-16-8-9-16/h1-2,4-7,10-11,16,22H,3,8-9,12-14H2
InChIKeyUWJUESFAZYPLKF-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.00
Rot. Bonds8

About 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione

2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 118759856) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione
PubChem CID118759856
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc(CNC2CC2)cc1
InChIInChI=1S/C21H22N2O3/c24-20-18-4-1-2-5-19(18)21(25)23(20)12-3-13-26-17-10-6-15(7-11-17)14-22-16-8-9-16/h1-2,4-7,10-11,16,22H,3,8-9,12-14H2
InChIKeyUWJUESFAZYPLKF-UHFFFAOYSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.00
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'}

Analyze 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
N-[[4-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366707
2-[4-(cyclopentylamino)butyl]isoindole-1,3-dione
CID 119156682
2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
N-[[4-(2-phenoxyethoxy)phenyl]methyl]cyclohexanamine
CID 54797686
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
N-[(4-octoxyphenyl)methyl]cyclopropanamine
CID 43213779
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45377045
N-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 62439588

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione (CID 118759856) is 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCOc1ccc(CNC2CC2)cc1.
What is the InChIKey of 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is UWJUESFAZYPLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20-18-4-1-2-5-19(18)21(25)23(20)12-3-13-26-17-10-6-15(7-11-17)14-22-16-8-9-16/h1-2,4-7,10-11,16,22H,3,8-9,12-14H2.
What are the key properties of 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 350.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 118759856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).