2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol

C20H31N3O3 — CID 143841761

IUPAC2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol
SMILESOCCNCCNc1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C20H31N3O3/c24-13-10-21-8-9-22-17-4-5-19-16(14-17)15-25-20(26-19)6-11-23(12-7-20)18-2-1-3-18/h4-5,14,18,21-22,24H,1-3,6-13,15H2
InChIKeyPKJKFZIIFXBXRC-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.93
Rot. Bonds7

About 2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol

2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol (PubChem CID 143841761) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol
PubChem CID143841761
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol
SMILESOCCNCCNc1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2
InChIInChI=1S/C20H31N3O3/c24-13-10-21-8-9-22-17-4-5-19-16(14-17)15-25-20(26-19)6-11-23(12-7-20)18-2-1-3-18/h4-5,14,18,21-22,24H,1-3,6-13,15H2
InChIKeyPKJKFZIIFXBXRC-UHFFFAOYSA-N
XLogP1.93
TPSA65.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol?
The IUPAC name of 2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol (CID 143841761) is 2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol?
The canonical SMILES for 2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol is OCCNCCNc1ccc2c(c1)COC1(CCN(C3CCC3)CC1)O2.
What is the InChIKey of 2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol?
The InChIKey is PKJKFZIIFXBXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c24-13-10-21-8-9-22-17-4-5-19-16(14-17)15-25-20(26-19)6-11-23(12-7-20)18-2-1-3-18/h4-5,14,18,21-22,24H,1-3,6-13,15H2.
What are the key properties of 2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol?
2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol has a molecular weight of 361.49 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol is sourced from PubChem (CID 143841761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).