[1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride

C21H36Cl2N3O3+ — CID 70076370

IUPAC[1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride
SMILESCOC(=O)COc1ccc(N2CCC([N+](C)(C)C3CCNCC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H34N3O3.2ClH/c1-24(2,18-8-12-22-13-9-18)19-10-14-23(15-11-19)17-4-6-20(7-5-17)27-16-21(25)26-3;;/h4-7,18-19,22H,8-16H2,1-3H3;2*1H/q+1;;
InChIKeyIFTLKQCDTUQDDB-UHFFFAOYSA-N
MW449.44 g/mol
LogP2.88
Rot. Bonds6

About [1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride

[1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride (PubChem CID 70076370) has the molecular formula C21H36Cl2N3O3+ and a molecular weight of 449.44 g/mol. Its IUPAC name is [1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride.

Molecular Properties

Compound Name[1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride
PubChem CID70076370
Molecular FormulaC21H36Cl2N3O3+
Molecular Weight449.44 g/mol
Exact Mass448.21
IUPAC Name[1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride
SMILESCOC(=O)COc1ccc(N2CCC([N+](C)(C)C3CCNCC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H34N3O3.2ClH/c1-24(2,18-8-12-22-13-9-18)19-10-14-23(15-11-19)17-4-6-20(7-5-17)27-16-21(25)26-3;;/h4-7,18-19,22H,8-16H2,1-3H3;2*1H/q+1;;
InChIKeyIFTLKQCDTUQDDB-UHFFFAOYSA-N
XLogP2.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate
CID 19602708
methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride
CID 19602687
methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride
CID 19602885
2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
CID 19602881
methyl 4-(4-piperazin-1-ylphenoxy)butanoate
CID 115410755
2-[4-[4-[amino(piperidin-4-yl)methyl]piperidin-1-yl]phenoxy]acetic acid
CID 67597157
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
2-[4-[4-[(benzylamino)-piperidin-4-ylmethyl]piperidin-1-yl]phenoxy]acetic acid
CID 19602850
methyl 2-(4-fluorophenoxy)acetate
CID 580550
2-(4-methylphenoxy)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide;hydrochloride
CID 163326658
methyl 2-[4-[[(2R)-1-acetylpiperazin-2-yl]methyl]phenoxy]acetate
CID 59447925
1-(2-hydroxyphenyl)-2-(4-piperazin-1-ylphenoxy)ethanone
CID 71617659

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride?
The IUPAC name of [1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride (CID 70076370) is [1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride.
What is the SMILES notation for [1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride?
The canonical SMILES for [1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride is COC(=O)COc1ccc(N2CCC([N+](C)(C)C3CCNCC3)CC2)cc1.Cl.Cl.
What is the InChIKey of [1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride?
The InChIKey is IFTLKQCDTUQDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N3O3.2ClH/c1-24(2,18-8-12-22-13-9-18)19-10-14-23(15-11-19)17-4-6-20(7-5-17)27-16-21(25)26-3;;/h4-7,18-19,22H,8-16H2,1-3H3;2*1H/q+1;;.
What are the key properties of [1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride?
[1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride has a molecular weight of 449.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride is sourced from PubChem (CID 70076370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).