dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate

C36H70N2O4 — CID 20607045

IUPACdodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN1CC(C)N(CCC(=O)OCCCCCCCCCCCC)CC1C
InChIInChI=1S/C36H70N2O4/c1-5-7-9-11-13-15-17-19-21-23-29-41-35(39)25-27-37-31-34(4)38(32-33(37)3)28-26-36(40)42-30-24-22-20-18-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3
InChIKeyMKWRFHYRGSTFPJ-UHFFFAOYSA-N
MW594.97 g/mol
LogP9.09
Rot. Bonds28

About dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate

dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate (PubChem CID 20607045) has the molecular formula C36H70N2O4 and a molecular weight of 594.97 g/mol. Its IUPAC name is dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate.

Molecular Properties

Compound Namedodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
PubChem CID20607045
Molecular FormulaC36H70N2O4
Molecular Weight594.97 g/mol
Exact Mass594.53
IUPAC Namedodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN1CC(C)N(CCC(=O)OCCCCCCCCCCCC)CC1C
InChIInChI=1S/C36H70N2O4/c1-5-7-9-11-13-15-17-19-21-23-29-41-35(39)25-27-37-31-34(4)38(32-33(37)3)28-26-36(40)42-30-24-22-20-18-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3
InChIKeyMKWRFHYRGSTFPJ-UHFFFAOYSA-N
XLogP9.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetradecyl 3-[4-(3-oxo-3-tetradecoxypropyl)piperazin-1-yl]propanoate
CID 22340943
N-methyl-N,N-bis[2-(octadecyloxycarbonyl)ethyl]amine
CID 129854516
Tetradecyl 3-[4-(3-oxo-3-tetradeca-1,3,5,7,9,11,13-heptaynoxypropyl)piperazin-1-yl]propanoate
CID 21306162
Tetradecyl 3-(4-methylpiperazin-1-yl)propanoate
CID 22957838
Pentadecyl 3-[(3-oxo-3-pentadecoxypropyl)-(2-pyrrolidin-1-ylethyl)amino]propanoate
CID 46240466
Tetradecyl 3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propanoate
CID 46240665
Tetradecyl 3-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 46241208
Tetradecyl 3-[2-aminoethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 46241311
Dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate;3-[4-(4-oxopentan-2-yl)piperazin-1-yl]butanal
CID 54187163
Methyl-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-bis(3-oxo-3-tetradecoxypropyl)azanium
CID 58040611
Dodecyl 3-[2-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-(3-dodecoxy-3-oxopropyl)amino]ethyl-(3-dodecoxy-3-oxopropyl)amino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 58105391
Tetradecyl 3-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-methylamino]propanoate
CID 58105409

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate?
The IUPAC name of dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate (CID 20607045) is dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate.
What is the SMILES notation for dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate?
The canonical SMILES for dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate is CCCCCCCCCCCCOC(=O)CCN1CC(C)N(CCC(=O)OCCCCCCCCCCCC)CC1C.
What is the InChIKey of dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate?
The InChIKey is MKWRFHYRGSTFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O4/c1-5-7-9-11-13-15-17-19-21-23-29-41-35(39)25-27-37-31-34(4)38(32-33(37)3)28-26-36(40)42-30-24-22-20-18-16-14-12-10-8-6-2/h33-34H,5-32H2,1-4H3.
What are the key properties of dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate?
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate has a molecular weight of 594.97 g/mol, XLogP of 9.09, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate is sourced from PubChem (CID 20607045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).