2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate

C22H36N2O5 — CID 44663670

IUPAC2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCNCCC(c1ccccc1)C1CCOC(C)(C)C1.O=C([O-])C(=O)O
InChIInChI=1S/C20H34N2O.C2H2O4/c1-20(2)16-18(11-15-23-20)19(17-8-6-5-7-9-17)10-12-21-13-14-22(3)4;3-1(4)2(5)6/h5-9,18-19,21H,10-16H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyWZWDTSOOWOYBKK-UHFFFAOYSA-N
MW408.54 g/mol
LogP-0.08
Rot. Bonds8

About 2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate

2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate (PubChem CID 44663670) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
PubChem CID44663670
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCNCCC(c1ccccc1)C1CCOC(C)(C)C1.O=C([O-])C(=O)O
InChIInChI=1S/C20H34N2O.C2H2O4/c1-20(2)16-18(11-15-23-20)19(17-8-6-5-7-9-17)10-12-21-13-14-22(3)4;3-1(4)2(5)6/h5-9,18-19,21H,10-16H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyWZWDTSOOWOYBKK-UHFFFAOYSA-N
XLogP-0.08
TPSA103.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-Isopropyl-4-phenyl-tetrahydro-pyran-4-yl)-ethylamine
CID 16682039
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propyl]-N,N-dimethylethane-1,2-diamine
CID 4973317
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(p-tolyl)propyl)-N3,N3-dimethylpropane-1,3-diamine oxalate
CID 52995260
2-Furanpropylamine, tetrahydro-N-(2-diethylaminoethyl)-beta-(1-naphthylmethyl)-, bioxalate
CID 25343
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-N,N-dimethylpropane-1,3-diamine
CID 4871104
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-N,N-dimethylethane-1,2-diamine
CID 4893494
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]-N,N-dimethylethane-1,2-diamine
CID 4895189
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]-N,N-dimethylpropane-1,3-diamine
CID 4975739
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl)-N3,N3-dimethylpropane-1,3-diamine oxalate
CID 52995262
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl)-N2,N2-dimethylethane-1,2-diamine oxalate
CID 52995247
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl)-N2,N2-dimethylethane-1,2-diamine oxalate
CID 52995248
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(p-tolyl)propyl)-N2,N2-dimethylethane-1,2-diamine oxalate
CID 52995257

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate (CID 44663670) is 2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate is C[NH+](C)CCNCCC(c1ccccc1)C1CCOC(C)(C)C1.O=C([O-])C(=O)O.
What is the InChIKey of 2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is WZWDTSOOWOYBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O.C2H2O4/c1-20(2)16-18(11-15-23-20)19(17-8-6-5-7-9-17)10-12-21-13-14-22(3)4;3-1(4)2(5)6/h5-9,18-19,21H,10-16H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 408.54 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44663670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).