2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine

C26H36N2O4 — CID 143841855

IUPAC2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine
SMILESC=O.CN.OCCc1ccc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1
InChIInChI=1S/C24H29NO3.CH5N.CH2O/c26-15-10-18-4-6-19(7-5-18)20-8-9-23-21(16-20)17-27-24(28-23)11-13-25(14-12-24)22-2-1-3-22;2*1-2/h4-9,16,22,26H,1-3,10-15,17H2;2H2,1H3;1H2
InChIKeyBVFDHMNEISZQPX-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.53
Rot. Bonds4

About 2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine

2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine (PubChem CID 143841855) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine.

Molecular Properties

Compound Name2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine
PubChem CID143841855
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine
SMILESC=O.CN.OCCc1ccc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1
InChIInChI=1S/C24H29NO3.CH5N.CH2O/c26-15-10-18-4-6-19(7-5-18)20-8-9-23-21(16-20)17-27-24(28-23)11-13-25(14-12-24)22-2-1-3-22;2*1-2/h4-9,16,22,26H,1-3,10-15,17H2;2H2,1H3;1H2
InChIKeyBVFDHMNEISZQPX-UHFFFAOYSA-N
XLogP3.53
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine?
The IUPAC name of 2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine (CID 143841855) is 2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine.
What is the SMILES notation for 2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine?
The canonical SMILES for 2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine is C=O.CN.OCCc1ccc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1.
What is the InChIKey of 2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine?
The InChIKey is BVFDHMNEISZQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3.CH5N.CH2O/c26-15-10-18-4-6-19(7-5-18)20-8-9-23-21(16-20)17-27-24(28-23)11-13-25(14-12-24)22-2-1-3-22;2*1-2/h4-9,16,22,26H,1-3,10-15,17H2;2H2,1H3;1H2.
What are the key properties of 2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine?
2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine has a molecular weight of 440.58 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine is sourced from PubChem (CID 143841855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).