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

C25H30N2O4 — CID 10251673

IUPAC2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione
SMILESCCCN(CCCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1
InChIInChI=1S/C25H30N2O4/c1-3-13-26(18-16-21-22(30-2)11-8-12-23(21)31-17-18)14-6-7-15-27-24(28)19-9-4-5-10-20(19)25(27)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3
InChIKeyISIUTFCGQWDGHC-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.79
Rot. Bonds9

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

2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione (PubChem CID 10251673) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione
PubChem CID10251673
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione
SMILESCCCN(CCCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1
InChIInChI=1S/C25H30N2O4/c1-3-13-26(18-16-21-22(30-2)11-8-12-23(21)31-17-18)14-6-7-15-27-24(28)19-9-4-5-10-20(19)25(27)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3
InChIKeyISIUTFCGQWDGHC-UHFFFAOYSA-N
XLogP3.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione (CID 10251673) is 2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione is CCCN(CCCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.
What is the InChIKey of 2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione?
The InChIKey is ISIUTFCGQWDGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-3-13-26(18-16-21-22(30-2)11-8-12-23(21)31-17-18)14-6-7-15-27-24(28)19-9-4-5-10-20(19)25(27)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3.
What are the key properties of 2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione?
2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione has a molecular weight of 422.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 10251673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).