1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate

C12H22N2O4 — CID 166761469

IUPAC1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
SMILESCOC(=O)CCC(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C12H22N2O4/c1-13-5-7-14(8-6-13)9-10-18-12(16)4-3-11(15)17-2/h3-10H2,1-2H3
InChIKeyFEDWXLKDQQYFLF-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.27
Rot. Bonds6

About 1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate

1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate (PubChem CID 166761469) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
PubChem CID166761469
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
SMILESCOC(=O)CCC(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C12H22N2O4/c1-13-5-7-14(8-6-13)9-10-18-12(16)4-3-11(15)17-2/h3-10H2,1-2H3
InChIKeyFEDWXLKDQQYFLF-UHFFFAOYSA-N
XLogP-0.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
2-(4-methylpiperazin-1-yl)ethyl N-methylcarbamate
CID 174749311
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
bis(2-piperidin-1-ylethyl) butanedioate
CID 71369193
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774
methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
CID 112691924
methyl 3-(4-trimethylsilylpiperazin-1-yl)propanoate
CID 140660761
methyl 3-[2-methoxyethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propanoate
CID 82892050
2-piperidin-1-ylethyl 3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propanoate
CID 58135935
2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate
CID 176880627

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate (CID 166761469) is 1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate is COC(=O)CCC(=O)OCCN1CCN(C)CC1.
What is the InChIKey of 1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate?
The InChIKey is FEDWXLKDQQYFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-13-5-7-14(8-6-13)9-10-18-12(16)4-3-11(15)17-2/h3-10H2,1-2H3.
What are the key properties of 1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate?
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate has a molecular weight of 258.32 g/mol, XLogP of -0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate is sourced from PubChem (CID 166761469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).