7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one

C25H28N2O4 — CID 164613755

IUPAC7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(OCCCCNCC3CC3c3cccc4c3OCCO4)cc2[nH]1
InChIInChI=1S/C25H28N2O4/c28-24-9-7-17-6-8-19(15-22(17)27-24)29-11-2-1-10-26-16-18-14-21(18)20-4-3-5-23-25(20)31-13-12-30-23/h3-9,15,18,21,26H,1-2,10-14,16H2,(H,27,28)
InChIKeyIENYPQKJOPZPRI-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.85
Rot. Bonds9

About 7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one

7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one (PubChem CID 164613755) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one
PubChem CID164613755
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(OCCCCNCC3CC3c3cccc4c3OCCO4)cc2[nH]1
InChIInChI=1S/C25H28N2O4/c28-24-9-7-17-6-8-19(15-22(17)27-24)29-11-2-1-10-26-16-18-14-21(18)20-4-3-5-23-25(20)31-13-12-30-23/h3-9,15,18,21,26H,1-2,10-14,16H2,(H,27,28)
InChIKeyIENYPQKJOPZPRI-UHFFFAOYSA-N
XLogP3.85
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one?
The IUPAC name of 7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one (CID 164613755) is 7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one is O=c1ccc2ccc(OCCCCNCC3CC3c3cccc4c3OCCO4)cc2[nH]1.
What is the InChIKey of 7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one?
The InChIKey is IENYPQKJOPZPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-24-9-7-17-6-8-19(15-22(17)27-24)29-11-2-1-10-26-16-18-14-21(18)20-4-3-5-23-25(20)31-13-12-30-23/h3-9,15,18,21,26H,1-2,10-14,16H2,(H,27,28).
What are the key properties of 7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one?
7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one has a molecular weight of 420.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methylamino]butoxy]-1H-quinolin-2-one is sourced from PubChem (CID 164613755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).