methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

C19H32N4O2+2 — CID 8810437

IUPACmethyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCNC(=O)[C@H](C)[NH+](C)CC(=O)N1CC[NH+](Cc2cccc(C)c2)CC1
InChIInChI=1S/C19H30N4O2/c1-15-6-5-7-17(12-15)13-22-8-10-23(11-9-22)18(24)14-21(4)16(2)19(25)20-3/h5-7,12,16H,8-11,13-14H2,1-4H3,(H,20,25)/p+2/t16-/m0/s1
InChIKeyXHQPJLRSXFXLNU-INIZCTEOSA-P
MW348.49 g/mol
LogP-2.13
Rot. Bonds6

About methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 8810437) has the molecular formula C19H32N4O2+2 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Namemethyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
PubChem CID8810437
Molecular FormulaC19H32N4O2+2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Namemethyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCNC(=O)[C@H](C)[NH+](C)CC(=O)N1CC[NH+](Cc2cccc(C)c2)CC1
InChIInChI=1S/C19H30N4O2/c1-15-6-5-7-17(12-15)13-22-8-10-23(11-9-22)18(24)14-21(4)16(2)19(25)20-3/h5-7,12,16H,8-11,13-14H2,1-4H3,(H,20,25)/p+2/t16-/m0/s1
InChIKeyXHQPJLRSXFXLNU-INIZCTEOSA-P
XLogP-2.13
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8558610
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
[2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8558656
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105902
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9163568
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide
CID 9021245
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9105645
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9167772
4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9237931
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9163498

Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The IUPAC name of methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 8810437) is methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is CNC(=O)[C@H](C)[NH+](C)CC(=O)N1CC[NH+](Cc2cccc(C)c2)CC1.
What is the InChIKey of methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The InChIKey is XHQPJLRSXFXLNU-INIZCTEOSA-P. The full InChI is InChI=1S/C19H30N4O2/c1-15-6-5-7-17(12-15)13-22-8-10-23(11-9-22)18(24)14-21(4)16(2)19(25)20-3/h5-7,12,16H,8-11,13-14H2,1-4H3,(H,20,25)/p+2/t16-/m0/s1.
What are the key properties of methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 348.49 g/mol, XLogP of -2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8810437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).