1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C25H38ClN3O4 — CID 10277466

IUPAC1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIInChI=1S/C25H37N3O4.ClH/c1-4-5-10-28-23(29)20(15-18(2)3)26-24(30)25(28)8-11-27(12-9-25)17-19-6-7-21-22(16-19)32-14-13-31-21;/h6-7,16,18,20H,4-5,8-15,17H2,1-3H3,(H,26,30);1H
InChIKeyKAFXCXGMNHARKK-UHFFFAOYSA-N
MW480.05 g/mol
LogP3.39
Rot. Bonds7

About 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 10277466) has the molecular formula C25H38ClN3O4 and a molecular weight of 480.05 g/mol. Its IUPAC name is 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID10277466
Molecular FormulaC25H38ClN3O4
Molecular Weight480.05 g/mol
Exact Mass479.26
IUPAC Name1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIInChI=1S/C25H37N3O4.ClH/c1-4-5-10-28-23(29)20(15-18(2)3)26-24(30)25(28)8-11-27(12-9-25)17-19-6-7-21-22(16-19)32-14-13-31-21;/h6-7,16,18,20H,4-5,8-15,17H2,1-3H3,(H,26,30);1H
InChIKeyKAFXCXGMNHARKK-UHFFFAOYSA-N
XLogP3.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.05
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 10277466) is 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl.
What is the InChIKey of 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is KAFXCXGMNHARKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4.ClH/c1-4-5-10-28-23(29)20(15-18(2)3)26-24(30)25(28)8-11-27(12-9-25)17-19-6-7-21-22(16-19)32-14-13-31-21;/h6-7,16,18,20H,4-5,8-15,17H2,1-3H3,(H,26,30);1H.
What are the key properties of 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 480.05 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 10277466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).