2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide

C25H30N2O3 — CID 25118953

IUPAC2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide
SMILESCCC(CC1C2CN(CCc3ccc4c(c3)OCO4)CC21)(C(N)=O)c1ccccc1
InChIInChI=1S/C25H30N2O3/c1-2-25(24(26)28,18-6-4-3-5-7-18)13-19-20-14-27(15-21(19)20)11-10-17-8-9-22-23(12-17)30-16-29-22/h3-9,12,19-21H,2,10-11,13-16H2,1H3,(H2,26,28)
InChIKeyMVSIMXMWBNNSAV-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.36
Rot. Bonds8

About 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide

2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide (PubChem CID 25118953) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide.

Molecular Properties

Compound Name2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide
PubChem CID25118953
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide
SMILESCCC(CC1C2CN(CCc3ccc4c(c3)OCO4)CC21)(C(N)=O)c1ccccc1
InChIInChI=1S/C25H30N2O3/c1-2-25(24(26)28,18-6-4-3-5-7-18)13-19-20-14-27(15-21(19)20)11-10-17-8-9-22-23(12-17)30-16-29-22/h3-9,12,19-21H,2,10-11,13-16H2,1H3,(H2,26,28)
InChIKeyMVSIMXMWBNNSAV-UHFFFAOYSA-N
XLogP3.36
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide
CID 25119310
N-[(1S,5R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-3,3,3-triphenylpropanamide
CID 10437036
3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide
CID 25117523
N-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 10321440
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 19746811
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-3-azabicyclo[3.2.1]octane
CID 68972233
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
3-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522758
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2,2-triphenylacetamide
CID 11774905
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide?
The IUPAC name of 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide (CID 25118953) is 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide.
What is the SMILES notation for 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide?
The canonical SMILES for 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide is CCC(CC1C2CN(CCc3ccc4c(c3)OCO4)CC21)(C(N)=O)c1ccccc1.
What is the InChIKey of 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide?
The InChIKey is MVSIMXMWBNNSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-2-25(24(26)28,18-6-4-3-5-7-18)13-19-20-14-27(15-21(19)20)11-10-17-8-9-22-23(12-17)30-16-29-22/h3-9,12,19-21H,2,10-11,13-16H2,1H3,(H2,26,28).
What are the key properties of 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide?
2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide has a molecular weight of 406.53 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide is sourced from PubChem (CID 25118953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).