2-(4-octan-2-ylpiperazin-1-yl)acetic acid

C14H28N2O2 — CID 65055294

IUPAC2-(4-octan-2-ylpiperazin-1-yl)acetic acid
SMILESCCCCCCC(C)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-3-4-5-6-7-13(2)16-10-8-15(9-11-16)12-14(17)18/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeySCSVLTPTHSBHJY-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.05
Rot. Bonds8

About 2-(4-octan-2-ylpiperazin-1-yl)acetic acid

2-(4-octan-2-ylpiperazin-1-yl)acetic acid (PubChem CID 65055294) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-(4-octan-2-ylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-octan-2-ylpiperazin-1-yl)acetic acid
PubChem CID65055294
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name2-(4-octan-2-ylpiperazin-1-yl)acetic acid
SMILESCCCCCCC(C)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C14H28N2O2/c1-3-4-5-6-7-13(2)16-10-8-15(9-11-16)12-14(17)18/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeySCSVLTPTHSBHJY-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octan-2-ylpiperazin-1-yl)propanoic acid
CID 65062156
1-heptan-2-yl-4-methylpiperazine;1-methyl-4-pentylpiperazine
CID 143197605
1-dodecan-2-ylpyrrolidine
CID 70871228
[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium
CID 132545798
2-(1-octan-2-ylazetidin-3-yl)acetic acid
CID 65069289
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
2-(4-heptanoylpiperazin-1-yl)acetic acid
CID 43521357
2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10887610
4-heptadecan-2-yl-N-phenylpiperazine-1-carboxamide
CID 110174868
2-(4-nonylpiperazin-1-yl)propanoic acid
CID 62310084
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
CID 114246008

Frequently Asked Questions

What is the IUPAC name of 2-(4-octan-2-ylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(4-octan-2-ylpiperazin-1-yl)acetic acid (CID 65055294) is 2-(4-octan-2-ylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-octan-2-ylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(4-octan-2-ylpiperazin-1-yl)acetic acid is CCCCCCC(C)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-(4-octan-2-ylpiperazin-1-yl)acetic acid?
The InChIKey is SCSVLTPTHSBHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-3-4-5-6-7-13(2)16-10-8-15(9-11-16)12-14(17)18/h13H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-octan-2-ylpiperazin-1-yl)acetic acid?
2-(4-octan-2-ylpiperazin-1-yl)acetic acid has a molecular weight of 256.39 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octan-2-ylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 65055294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).