2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride

C20H31Cl2N3O2 — CID 154891225

IUPAC2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride
SMILESCl.Cl.c1cc2c(cc1N1CCC(N3CCC4(CCNCC4)C3)CC1)OCO2
InChIInChI=1S/C20H29N3O2.2ClH/c1-2-18-19(25-15-24-18)13-17(1)22-10-3-16(4-11-22)23-12-7-20(14-23)5-8-21-9-6-20;;/h1-2,13,16,21H,3-12,14-15H2;2*1H
InChIKeyNFSWEUMWJDIPMG-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.30
Rot. Bonds2

About 2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride

2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride (PubChem CID 154891225) has the molecular formula C20H31Cl2N3O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride
PubChem CID154891225
Molecular FormulaC20H31Cl2N3O2
Molecular Weight416.39 g/mol
Exact Mass415.18
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride
SMILESCl.Cl.c1cc2c(cc1N1CCC(N3CCC4(CCNCC4)C3)CC1)OCO2
InChIInChI=1S/C20H29N3O2.2ClH/c1-2-18-19(25-15-24-18)13-17(1)22-10-3-16(4-11-22)23-12-7-20(14-23)5-8-21-9-6-20;;/h1-2,13,16,21H,3-12,14-15H2;2*1H
InChIKeyNFSWEUMWJDIPMG-UHFFFAOYSA-N
XLogP3.30
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2,7-diazaspiro[4.4]nonane
CID 82537950
(5S)-9-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95895034
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
1-(1,3-benzodioxol-5-yl)piperidin-3-ol
CID 117012804
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
3-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604229
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 82038534
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile
CID 117013108
[4-amino-1-(1,3-benzodioxol-5-yl)piperidin-4-yl]methanol
CID 117012141
1-(1,3-benzodioxol-5-yl)-3,3-diethylpiperazine
CID 64924440

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride (CID 154891225) is 2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride is Cl.Cl.c1cc2c(cc1N1CCC(N3CCC4(CCNCC4)C3)CC1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride?
The InChIKey is NFSWEUMWJDIPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.2ClH/c1-2-18-19(25-15-24-18)13-17(1)22-10-3-16(4-11-22)23-12-7-20(14-23)5-8-21-9-6-20;;/h1-2,13,16,21H,3-12,14-15H2;2*1H.
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride?
2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride has a molecular weight of 416.39 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane;dihydrochloride is sourced from PubChem (CID 154891225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).