[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium

C23H33N3O2+2 — CID 7492696

IUPAC[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium
SMILESCOc1ccccc1[C@@H](C)[NH2+][C@@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H31N3O2/c1-18(21-11-7-8-12-22(21)28-3)24-19(2)23(27)26-15-13-25(14-16-26)17-20-9-5-4-6-10-20/h4-12,18-19,24H,13-17H2,1-3H3/p+2/t18-,19+/m1/s1
InChIKeyILXNTVCVEYRCIO-MOPGFXCFSA-P
MW383.54 g/mol
LogP0.64
Rot. Bonds7

About [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium

[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium (PubChem CID 7492696) has the molecular formula C23H33N3O2+2 and a molecular weight of 383.54 g/mol. Its IUPAC name is [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium
PubChem CID7492696
Molecular FormulaC23H33N3O2+2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium
SMILESCOc1ccccc1[C@@H](C)[NH2+][C@@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H31N3O2/c1-18(21-11-7-8-12-22(21)28-3)24-19(2)23(27)26-15-13-25(14-16-26)17-20-9-5-4-6-10-20/h4-12,18-19,24H,13-17H2,1-3H3/p+2/t18-,19+/m1/s1
InChIKeyILXNTVCVEYRCIO-MOPGFXCFSA-P
XLogP0.64
TPSA50.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
CID 2184927
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
CID 9173154
[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium
CID 8004350
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
(4R)-4-(4-benzylpiperazin-4-ium-1-carbonyl)-1-[(2R)-1-methoxypropan-2-yl]pyrrolidin-2-one
CID 9364973
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936699
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 9338805
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinoxalin-2-yloxypropan-1-one
CID 7986952
2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one
CID 2406412
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
CID 7701118

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium?
The IUPAC name of [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium (CID 7492696) is [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium?
The canonical SMILES for [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium is COc1ccccc1[C@@H](C)[NH2+][C@@H](C)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium?
The InChIKey is ILXNTVCVEYRCIO-MOPGFXCFSA-P. The full InChI is InChI=1S/C23H31N3O2/c1-18(21-11-7-8-12-22(21)28-3)24-19(2)23(27)26-15-13-25(14-16-26)17-20-9-5-4-6-10-20/h4-12,18-19,24H,13-17H2,1-3H3/p+2/t18-,19+/m1/s1.
What are the key properties of [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium?
[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium has a molecular weight of 383.54 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 7492696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).