[3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium

C20H32N3O4+ — CID 123201295

IUPAC[3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cccc(CN2CC(C)N(CC(=O)OC(C)(C)C)CC2C)c1
InChIInChI=1S/C20H32N3O4/c1-15-12-22(14-19(24)27-20(3,4)5)16(2)11-21(15)13-17-8-7-9-18(10-17)23(25)26-6/h7-10,15-16H,11-14H2,1-6H3/q+1
InChIKeyBVGUABMIJAEUKA-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.89
Rot. Bonds6

About [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium

[3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium (PubChem CID 123201295) has the molecular formula C20H32N3O4+ and a molecular weight of 378.49 g/mol. Its IUPAC name is [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium
PubChem CID123201295
Molecular FormulaC20H32N3O4+
Molecular Weight378.49 g/mol
Exact Mass378.24
IUPAC Name[3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cccc(CN2CC(C)N(CC(=O)OC(C)(C)C)CC2C)c1
InChIInChI=1S/C20H32N3O4/c1-15-12-22(14-19(24)27-20(3,4)5)16(2)11-21(15)13-17-8-7-9-18(10-17)23(25)26-6/h7-10,15-16H,11-14H2,1-6H3/q+1
InChIKeyBVGUABMIJAEUKA-UHFFFAOYSA-N
XLogP2.89
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium with MolForge

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Related Compounds

tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate
CID 118429370
tert-butyl 2-methyl-1-[(3-nitrophenyl)methyl]-3,4,7,8-tetrahydro-2H-azocine-5-carboxylate
CID 123292903
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
[5-methyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81213298
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341
2-methyl-1-[(3-nitrophenyl)methyl]-2,3-dihydroindole-5-carboxylic acid
CID 139827412
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154

Frequently Asked Questions

What is the IUPAC name of [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium?
The IUPAC name of [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium (CID 123201295) is [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium?
The canonical SMILES for [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1cccc(CN2CC(C)N(CC(=O)OC(C)(C)C)CC2C)c1.
What is the InChIKey of [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium?
The InChIKey is BVGUABMIJAEUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N3O4/c1-15-12-22(14-19(24)27-20(3,4)5)16(2)11-21(15)13-17-8-7-9-18(10-17)23(25)26-6/h7-10,15-16H,11-14H2,1-6H3/q+1.
What are the key properties of [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium?
[3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium has a molecular weight of 378.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123201295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).