methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate

C13H26N2O3 — CID 112691924

IUPACmethyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
SMILESCOCCCCN1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C13H26N2O3/c1-17-12-4-3-6-14-8-10-15(11-9-14)7-5-13(16)18-2/h3-12H2,1-2H3
InChIKeyRNTPXVPEMXZREA-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.59
Rot. Bonds8

About methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate

methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate (PubChem CID 112691924) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
PubChem CID112691924
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
SMILESCOCCCCN1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C13H26N2O3/c1-17-12-4-3-6-14-8-10-15(11-9-14)7-5-13(16)18-2/h3-12H2,1-2H3
InChIKeyRNTPXVPEMXZREA-UHFFFAOYSA-N
XLogP0.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 3-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]propanoate
CID 78913615
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061
methyl 3-[4-[2-hydroxy-3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanoate
CID 106992894
8-[4-(3-methoxypropyl)piperazin-1-yl]octan-2-one
CID 171083706
ethane;methyl 3-(4-oxopiperidin-1-yl)propanoate
CID 143593823
methyl 4-(3-methoxypropyl)piperazine-1-carboxylate
CID 113073390
methyl 3-(4-trimethylsilylpiperazin-1-yl)propanoate
CID 140660761

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate (CID 112691924) is methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate is COCCCCN1CCN(CCC(=O)OC)CC1.
What is the InChIKey of methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate?
The InChIKey is RNTPXVPEMXZREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-17-12-4-3-6-14-8-10-15(11-9-14)7-5-13(16)18-2/h3-12H2,1-2H3.
What are the key properties of methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate?
methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate has a molecular weight of 258.36 g/mol, XLogP of 0.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 112691924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).