hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate

C24H49N3O2 — CID 118924385

IUPAChexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCNN1CCN(C)CC1
InChIInChI=1S/C24H49N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-29-24(28)17-18-25-27-21-19-26(2)20-22-27/h25H,3-23H2,1-2H3
InChIKeyXRNDOAJRGMWNMI-UHFFFAOYSA-N
MW411.68 g/mol
LogP5.15
Rot. Bonds19

About hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate

hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate (PubChem CID 118924385) has the molecular formula C24H49N3O2 and a molecular weight of 411.68 g/mol. Its IUPAC name is hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate.

Molecular Properties

Compound Namehexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate
PubChem CID118924385
Molecular FormulaC24H49N3O2
Molecular Weight411.68 g/mol
Exact Mass411.38
IUPAC Namehexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCNN1CCN(C)CC1
InChIInChI=1S/C24H49N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-29-24(28)17-18-25-27-21-19-26(2)20-22-27/h25H,3-23H2,1-2H3
InChIKeyXRNDOAJRGMWNMI-UHFFFAOYSA-N
XLogP5.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate;dodecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate;hexadecyl 3-[(3-hexadecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate;hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate;hexyl 3-[(3-hexoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate;hexyl 3-[(4-methylpiperazin-1-yl)amino]propanoate;tetradecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate;tetradecyl 3-[(4-methylpiperazin-1-yl)-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 160903118
dodecyl 3-[(3-dodecoxy-3-oxopropyl)-(4-methylpiperazin-1-yl)amino]propanoate
CID 118924386
dodecyl 3-[(4-methylpiperazin-1-yl)-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 122647202
4-methyl-N-octylpiperazin-1-amine
CID 83010569
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate
CID 83020824
heptyl 3-(ethylamino)propanoate
CID 62328311
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
pentadecyl butanoate
CID 560582

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate?
The IUPAC name of hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate (CID 118924385) is hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate.
What is the SMILES notation for hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate?
The canonical SMILES for hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate is CCCCCCCCCCCCCCCCOC(=O)CCNN1CCN(C)CC1.
What is the InChIKey of hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate?
The InChIKey is XRNDOAJRGMWNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-29-24(28)17-18-25-27-21-19-26(2)20-22-27/h25H,3-23H2,1-2H3.
What are the key properties of hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate?
hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate has a molecular weight of 411.68 g/mol, XLogP of 5.15, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate is sourced from PubChem (CID 118924385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).