1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea

C41H84N4O2 — CID 56842857

IUPAC1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCNC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-40(46)44-38-35-39-45-41(47)43-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyUZXKVMHAGOJYHP-UHFFFAOYSA-N
MW665.15 g/mol
LogP12.50
Rot. Bonds38

About 1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea

1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea (PubChem CID 56842857) has the molecular formula C41H84N4O2 and a molecular weight of 665.15 g/mol. Its IUPAC name is 1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea.

Molecular Properties

Compound Name1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea
PubChem CID56842857
Molecular FormulaC41H84N4O2
Molecular Weight665.15 g/mol
Exact Mass664.66
IUPAC Name1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCNC(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-40(46)44-38-35-39-45-41(47)43-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3,(H2,42,44,46)(H2,43,45,47)
InChIKeyUZXKVMHAGOJYHP-UHFFFAOYSA-N
XLogP12.50
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.15
LogP ≤ 512.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea?
The IUPAC name of 1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea (CID 56842857) is 1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea.
What is the SMILES notation for 1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea?
The canonical SMILES for 1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea is CCCCCCCCCCCCCCCCCCNC(=O)NCCCNC(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea?
The InChIKey is UZXKVMHAGOJYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-40(46)44-38-35-39-45-41(47)43-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3,(H2,42,44,46)(H2,43,45,47).
What are the key properties of 1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea?
1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea has a molecular weight of 665.15 g/mol, XLogP of 12.50, 38 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea is sourced from PubChem (CID 56842857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).