4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid

C31H61N3O3 — CID 129286600

IUPAC4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CC(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C31H61N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-32(24-22-20-18-16-14-12-10-8-6-4-2)29-30(35)33-25-27-34(28-26-33)31(36)37/h3-29H2,1-2H3,(H,36,37)
InChIKeyGNRGVPHXSFEPNA-UHFFFAOYSA-N
MW523.85 g/mol
LogP7.95
Rot. Bonds24

About 4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid

4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid (PubChem CID 129286600) has the molecular formula C31H61N3O3 and a molecular weight of 523.85 g/mol. Its IUPAC name is 4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid
PubChem CID129286600
Molecular FormulaC31H61N3O3
Molecular Weight523.85 g/mol
Exact Mass523.47
IUPAC Name4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CC(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C31H61N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-32(24-22-20-18-16-14-12-10-8-6-4-2)29-30(35)33-25-27-34(28-26-33)31(36)37/h3-29H2,1-2H3,(H,36,37)
InChIKeyGNRGVPHXSFEPNA-UHFFFAOYSA-N
XLogP7.95
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 57.95
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-[2-(didodecylamino)ethyl-dodecylamino]-1-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethanone
CID 129293464
2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone
CID 142499529
2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone
CID 137387941
2-(didodecylamino)-1-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethanone
CID 129286382
methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate
CID 146540801
ethane;1-(4-ethylpiperidin-1-yl)-2-[hexyl(propyl)amino]ethanone
CID 176968729
1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
CID 170756932
formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone
CID 168924589
2-[10-cyclopropyldodecyl(dodecyl)amino]-1-[4-[2-[2-(didodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone
CID 145405386
1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one
CID 176622154
pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
CID 142498838
2-[di(pentadecyl)amino]acetic acid
CID 101313622

Frequently Asked Questions

What is the IUPAC name of 4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid (CID 129286600) is 4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid is CCCCCCCCCCCCN(CCCCCCCCCCCC)CC(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid?
The InChIKey is GNRGVPHXSFEPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-32(24-22-20-18-16-14-12-10-8-6-4-2)29-30(35)33-25-27-34(28-26-33)31(36)37/h3-29H2,1-2H3,(H,36,37).
What are the key properties of 4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid?
4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid has a molecular weight of 523.85 g/mol, XLogP of 7.95, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 129286600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).