1-(4-methylpiperazin-1-yl)-3-octadecylurea

C24H50N4O — CID 21260167

IUPAC1-(4-methylpiperazin-1-yl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NN1CCN(C)CC1
InChIInChI=1S/C24H50N4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-24(29)26-28-22-20-27(2)21-23-28/h3-23H2,1-2H3,(H2,25,26,29)
InChIKeyKZWSUKCYAAMASI-UHFFFAOYSA-N
MW410.69 g/mol
LogP5.71
Rot. Bonds18

About 1-(4-methylpiperazin-1-yl)-3-octadecylurea

1-(4-methylpiperazin-1-yl)-3-octadecylurea (PubChem CID 21260167) has the molecular formula C24H50N4O and a molecular weight of 410.69 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-octadecylurea.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-octadecylurea
PubChem CID21260167
Molecular FormulaC24H50N4O
Molecular Weight410.69 g/mol
Exact Mass410.40
IUPAC Name1-(4-methylpiperazin-1-yl)-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NN1CCN(C)CC1
InChIInChI=1S/C24H50N4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-24(29)26-28-22-20-27(2)21-23-28/h3-23H2,1-2H3,(H2,25,26,29)
InChIKeyKZWSUKCYAAMASI-UHFFFAOYSA-N
XLogP5.71
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-octadecylurea?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-octadecylurea (CID 21260167) is 1-(4-methylpiperazin-1-yl)-3-octadecylurea.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-octadecylurea?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NN1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-octadecylurea?
The InChIKey is KZWSUKCYAAMASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N4O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-24(29)26-28-22-20-27(2)21-23-28/h3-23H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-octadecylurea?
1-(4-methylpiperazin-1-yl)-3-octadecylurea has a molecular weight of 410.69 g/mol, XLogP of 5.71, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-octadecylurea is sourced from PubChem (CID 21260167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).