2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride

C23H27ClN2O4 — CID 45260231

IUPAC2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride
SMILESCCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.Cl
InChIInChI=1S/C23H26N2O4.ClH/c1-3-11-24(16-14-19-20(28-2)9-6-10-21(19)29-15-16)12-13-25-22(26)17-7-4-5-8-18(17)23(25)27;/h4-10,16H,3,11-15H2,1-2H3;1H
InChIKeyJKLZWXDQKZMGDM-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.43
Rot. Bonds7

About 2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride

2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 45260231) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride
PubChem CID45260231
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride
SMILESCCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.Cl
InChIInChI=1S/C23H26N2O4.ClH/c1-3-11-24(16-14-19-20(28-2)9-6-10-21(19)29-15-16)12-13-25-22(26)17-7-4-5-8-18(17)23(25)27;/h4-10,16H,3,11-15H2,1-2H3;1H
InChIKeyJKLZWXDQKZMGDM-UHFFFAOYSA-N
XLogP3.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride (CID 45260231) is 2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride is CCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.Cl.
What is the InChIKey of 2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is JKLZWXDQKZMGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.ClH/c1-3-11-24(16-14-19-20(28-2)9-6-10-21(19)29-15-16)12-13-25-22(26)17-7-4-5-8-18(17)23(25)27;/h4-10,16H,3,11-15H2,1-2H3;1H.
What are the key properties of 2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride?
2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 430.93 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]ethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 45260231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).