methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate

C18H36N4O4 — CID 90207643

IUPACmethyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCCN1CCN(CCCN)CC1)CCC(=O)OC
InChIInChI=1S/C18H36N4O4/c1-25-17(23)5-11-20(12-6-18(24)26-2)9-4-10-22-15-13-21(14-16-22)8-3-7-19/h3-16,19H2,1-2H3
InChIKeyTWSJZGVHZFLPCL-UHFFFAOYSA-N
MW372.51 g/mol
LogP-0.23
Rot. Bonds13

About methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 90207643) has the molecular formula C18H36N4O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
PubChem CID90207643
Molecular FormulaC18H36N4O4
Molecular Weight372.51 g/mol
Exact Mass372.27
IUPAC Namemethyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCCN1CCN(CCCN)CC1)CCC(=O)OC
InChIInChI=1S/C18H36N4O4/c1-25-17(23)5-11-20(12-6-18(24)26-2)9-4-10-22-15-13-21(14-16-22)8-3-7-19/h3-16,19H2,1-2H3
InChIKeyTWSJZGVHZFLPCL-UHFFFAOYSA-N
XLogP-0.23
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]propanoate
CID 169448717
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
dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 3-[2-methoxyethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propanoate
CID 82892050
[2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate
CID 174306068
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
CID 165403739
methyl 3-[oxolan-2-ylmethyl(3-pyrrolidin-1-ylpropyl)amino]propanoate
CID 115536607
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 90207643) is methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCCN1CCN(CCCN)CC1)CCC(=O)OC.
What is the InChIKey of methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The InChIKey is TWSJZGVHZFLPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O4/c1-25-17(23)5-11-20(12-6-18(24)26-2)9-4-10-22-15-13-21(14-16-22)8-3-7-19/h3-16,19H2,1-2H3.
What are the key properties of methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate?
methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 372.51 g/mol, XLogP of -0.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 90207643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).