2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate

C20H38N4O5 — CID 59193459

IUPAC2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
SMILESCN1CCN(CCC(=O)OCCOCCOC(=O)CCN2CCN(C)CC2)CC1
InChIInChI=1S/C20H38N4O5/c1-21-7-11-23(12-8-21)5-3-19(25)28-17-15-27-16-18-29-20(26)4-6-24-13-9-22(2)10-14-24/h3-18H2,1-2H3
InChIKeyYUICALXILWPKLZ-UHFFFAOYSA-N
MW414.55 g/mol
LogP-0.64
Rot. Bonds12

About 2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate

2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 59193459) has the molecular formula C20H38N4O5 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
PubChem CID59193459
Molecular FormulaC20H38N4O5
Molecular Weight414.55 g/mol
Exact Mass414.28
IUPAC Name2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
SMILESCN1CCN(CCC(=O)OCCOCCOC(=O)CCN2CCN(C)CC2)CC1
InChIInChI=1S/C20H38N4O5/c1-21-7-11-23(12-8-21)5-3-19(25)28-17-15-27-16-18-29-20(26)4-6-24-13-9-22(2)10-14-24/h3-18H2,1-2H3
InChIKeyYUICALXILWPKLZ-UHFFFAOYSA-N
XLogP-0.64
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
CID 58133998
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
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469
3-(4-methylpiperazin-1-yl)propaneperoxoic acid
CID 139522167
2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
CID 176880500
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate
CID 172948410
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774
2-piperidin-1-ylethyl 3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propanoate
CID 58135935

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of 2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate (CID 59193459) is 2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for 2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for 2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate is CN1CCN(CCC(=O)OCCOCCOC(=O)CCN2CCN(C)CC2)CC1.
What is the InChIKey of 2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is YUICALXILWPKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O5/c1-21-7-11-23(12-8-21)5-3-19(25)28-17-15-27-16-18-29-20(26)4-6-24-13-9-22(2)10-14-24/h3-18H2,1-2H3.
What are the key properties of 2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate?
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 414.55 g/mol, XLogP of -0.64, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 59193459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).