ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate

C12H26N2O2 — CID 171562662

IUPACethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
SMILESCC.COC(=O)CCCN1CCN(C)CC1
InChIInChI=1S/C10H20N2O2.C2H6/c1-11-6-8-12(9-7-11)5-3-4-10(13)14-2;1-2/h3-9H2,1-2H3;1-2H3
InChIKeyROYXQRRIOWZJET-UHFFFAOYSA-N
MW230.35 g/mol
LogP1.21
Rot. Bonds4

About ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate

ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate (PubChem CID 171562662) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nameethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
PubChem CID171562662
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Nameethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
SMILESCC.COC(=O)CCCN1CCN(C)CC1
InChIInChI=1S/C10H20N2O2.C2H6/c1-11-6-8-12(9-7-11)5-3-4-10(13)14-2;1-2/h3-9H2,1-2H3;1-2H3
InChIKeyROYXQRRIOWZJET-UHFFFAOYSA-N
XLogP1.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(azocan-1-yl)butanoate
CID 43377737
methyl 4-(4-cyclopropylpiperazin-1-yl)butanoate
CID 61441517
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate
CID 152602216
methyl 3-[4-(4-methoxybutyl)piperazin-1-yl]propanoate
CID 112691924
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469
methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate
CID 71385593
methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate
CID 83020824

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate?
The IUPAC name of ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate (CID 171562662) is ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate.
What is the SMILES notation for ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate?
The canonical SMILES for ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate is CC.COC(=O)CCCN1CCN(C)CC1.
What is the InChIKey of ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate?
The InChIKey is ROYXQRRIOWZJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2.C2H6/c1-11-6-8-12(9-7-11)5-3-4-10(13)14-2;1-2/h3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate?
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate has a molecular weight of 230.35 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate is sourced from PubChem (CID 171562662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).