propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate

C18H27N2O5+ — CID 7248066

IUPACpropyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCCCOC(=O)C[C@H]1C(=O)NCC[NH+]1Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C18H26N2O5/c1-4-7-25-17(21)11-16-18(22)19-5-6-20(16)12-13-8-14(23-2)10-15(9-13)24-3/h8-10,16H,4-7,11-12H2,1-3H3,(H,19,22)/p+1/t16-/m0/s1
InChIKeyNBEYANNTSSDLHG-INIZCTEOSA-O
MW351.42 g/mol
LogP-0.07
Rot. Bonds8

About propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate

propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 7248066) has the molecular formula C18H27N2O5+ and a molecular weight of 351.42 g/mol. Its IUPAC name is propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID7248066
Molecular FormulaC18H27N2O5+
Molecular Weight351.42 g/mol
Exact Mass351.19
IUPAC Namepropyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCCCOC(=O)C[C@H]1C(=O)NCC[NH+]1Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C18H26N2O5/c1-4-7-25-17(21)11-16-18(22)19-5-6-20(16)12-13-8-14(23-2)10-15(9-13)24-3/h8-10,16H,4-7,11-12H2,1-3H3,(H,19,22)/p+1/t16-/m0/s1
InChIKeyNBEYANNTSSDLHG-INIZCTEOSA-O
XLogP-0.07
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 7248066) is propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate is CCCOC(=O)C[C@H]1C(=O)NCC[NH+]1Cc1cc(OC)cc(OC)c1.
What is the InChIKey of propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is NBEYANNTSSDLHG-INIZCTEOSA-O. The full InChI is InChI=1S/C18H26N2O5/c1-4-7-25-17(21)11-16-18(22)19-5-6-20(16)12-13-8-14(23-2)10-15(9-13)24-3/h8-10,16H,4-7,11-12H2,1-3H3,(H,19,22)/p+1/t16-/m0/s1.
What are the key properties of propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate?
propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 351.42 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 7248066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).