3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine

C33H41N3O2 — CID 139518610

IUPAC3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1ccccc1N1CCC2(CC1)CN(Cc1ccccc1)CC1(CC1)O2)c1ccccc1
InChIInChI=1S/C33H41N3O2/c1-34-21-16-30(28-12-6-3-7-13-28)37-31-15-9-8-14-29(31)36-22-19-33(20-23-36)26-35(25-32(38-33)17-18-32)24-27-10-4-2-5-11-27/h2-15,30,34H,16-26H2,1H3
InChIKeyULOBFRBSLLKJHL-UHFFFAOYSA-N
MW511.71 g/mol
LogP5.82
Rot. Bonds9

About 3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine

3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine (PubChem CID 139518610) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine
PubChem CID139518610
Molecular FormulaC33H41N3O2
Molecular Weight511.71 g/mol
Exact Mass511.32
IUPAC Name3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1ccccc1N1CCC2(CC1)CN(Cc1ccccc1)CC1(CC1)O2)c1ccccc1
InChIInChI=1S/C33H41N3O2/c1-34-21-16-30(28-12-6-3-7-13-28)37-31-15-9-8-14-29(31)36-22-19-33(20-23-36)26-35(25-32(38-33)17-18-32)24-27-10-4-2-5-11-27/h2-15,30,34H,16-26H2,1H3
InChIKeyULOBFRBSLLKJHL-UHFFFAOYSA-N
XLogP5.82
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-phenyl-3-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylphenoxy)propan-1-amine
CID 139527679
tert-butyl N-methyl-N-[3-[2-(12-methyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-3-phenylpropyl]carbamate
CID 139510049
1-benzyl-N-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]piperidine-4-carboxamide
CID 146308638
2-[3-(methylamino)-1-phenylpropoxy]-N-(2-phenylethyl)aniline
CID 138738161
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67629133
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527677
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
(3R)-N-methyl-3-phenyl-3-(2-propylsulfanylphenoxy)propan-1-amine
CID 11175584
(3S)-3-(2,3-dihydro-1H-inden-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 146397496

Frequently Asked Questions

What is the IUPAC name of 3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine (CID 139518610) is 3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine is CNCCC(Oc1ccccc1N1CCC2(CC1)CN(Cc1ccccc1)CC1(CC1)O2)c1ccccc1.
What is the InChIKey of 3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is ULOBFRBSLLKJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-34-21-16-30(28-12-6-3-7-13-28)37-31-15-9-8-14-29(31)36-22-19-33(20-23-36)26-35(25-32(38-33)17-18-32)24-27-10-4-2-5-11-27/h2-15,30,34H,16-26H2,1H3.
What are the key properties of 3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine?
3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 511.71 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(12-benzyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 139518610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).