11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride

C19H31Cl2N3O2 — CID 154903005

IUPAC11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride
SMILESCN1CCCN(CC2COc3ccccc3O2)CC12CCNCC2.Cl.Cl
InChIInChI=1S/C19H29N3O2.2ClH/c1-21-11-4-12-22(15-19(21)7-9-20-10-8-19)13-16-14-23-17-5-2-3-6-18(17)24-16;;/h2-3,5-6,16,20H,4,7-15H2,1H3;2*1H
InChIKeyCRSCEDXLMKORTK-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.43
Rot. Bonds2

About 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride

11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride (PubChem CID 154903005) has the molecular formula C19H31Cl2N3O2 and a molecular weight of 404.38 g/mol. Its IUPAC name is 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride.

Molecular Properties

Compound Name11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride
PubChem CID154903005
Molecular FormulaC19H31Cl2N3O2
Molecular Weight404.38 g/mol
Exact Mass403.18
IUPAC Name11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride
SMILESCN1CCCN(CC2COc3ccccc3O2)CC12CCNCC2.Cl.Cl
InChIInChI=1S/C19H29N3O2.2ClH/c1-21-11-4-12-22(15-19(21)7-9-20-10-8-19)13-16-14-23-17-5-2-3-6-18(17)24-16;;/h2-3,5-6,16,20H,4,7-15H2,1H3;2*1H
InChIKeyCRSCEDXLMKORTK-UHFFFAOYSA-N
XLogP2.43
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-propylpiperazine;dihydrochloride
CID 52997126
lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate
CID 66727429
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluoroethoxymethyl)-3-methylpiperidine;hydrochloride
CID 87126631
(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 104977057
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 65448473
2-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidin-3-yl]methoxy]ethanol
CID 66726872
ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate
CID 25176285
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-1,4-diazepane
CID 134708736

Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride?
The IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride (CID 154903005) is 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride.
What is the SMILES notation for 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride?
The canonical SMILES for 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride is CN1CCCN(CC2COc3ccccc3O2)CC12CCNCC2.Cl.Cl.
What is the InChIKey of 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride?
The InChIKey is CRSCEDXLMKORTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.2ClH/c1-21-11-4-12-22(15-19(21)7-9-20-10-8-19)13-16-14-23-17-5-2-3-6-18(17)24-16;;/h2-3,5-6,16,20H,4,7-15H2,1H3;2*1H.
What are the key properties of 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride?
11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride has a molecular weight of 404.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane;dihydrochloride is sourced from PubChem (CID 154903005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).