[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone

C22H26N2O3 — CID 51300695

IUPAC[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCN(Cc1ccc(C(=O)N2CCCC2)cc1)CC1COc2ccccc2O1
InChIInChI=1S/C22H26N2O3/c1-23(15-19-16-26-20-6-2-3-7-21(20)27-19)14-17-8-10-18(11-9-17)22(25)24-12-4-5-13-24/h2-3,6-11,19H,4-5,12-16H2,1H3
InChIKeyRCPNROFTJHFMCV-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.19
Rot. Bonds5

About [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 51300695) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID51300695
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCN(Cc1ccc(C(=O)N2CCCC2)cc1)CC1COc2ccccc2O1
InChIInChI=1S/C22H26N2O3/c1-23(15-19-16-26-20-6-2-3-7-21(20)27-19)14-17-8-10-18(11-9-17)22(25)24-12-4-5-13-24/h2-3,6-11,19H,4-5,12-16H2,1H3
InChIKeyRCPNROFTJHFMCV-UHFFFAOYSA-N
XLogP3.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111270590
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 124758079
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile
CID 16618114
methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate
CID 39903202
[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 111336420
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 39724113
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924071
3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid
CID 122558861
(3R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide
CID 31985390
4-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 95554956

Frequently Asked Questions

What is the IUPAC name of [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 51300695) is [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone is CN(Cc1ccc(C(=O)N2CCCC2)cc1)CC1COc2ccccc2O1.
What is the InChIKey of [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is RCPNROFTJHFMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-23(15-19-16-26-20-6-2-3-7-21(20)27-19)14-17-8-10-18(11-9-17)22(25)24-12-4-5-13-24/h2-3,6-11,19H,4-5,12-16H2,1H3.
What are the key properties of [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 366.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 51300695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).